Molecule SMILES: CC12CC1N=C(O2)C#C
Rotational constants A, B, C (GHz): 4.06565, 1.19958, 1.03482
Dipole moment mu (Debye): 1.6561
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1159.7632
Zero-point vibrational energy (Hartree): 0.123115
Internal energy at 0 K (Hartree): -400.716494
Internal energy at 298.15 K (Hartree): -400.708499
Enthalpy at 298.15 K (Hartree): -400.707555
Free energy at 298.15 K (Hartree): -400.748777
Heat capacity at 298.15 K (cal/mol K): 30.816
Atomization energy at 0 K (kcal/mol): -1655.832471151
Atomization energy at 298.15 K (kcal/mol): -1665.0367731631
Atomization enthalpy at 298.15 K (kcal/mol): -1673.926693166
Atomization free energy at 298.15 K (kcal/mol): -1546.5837817601