Molecule SMILES: CC12CC1(C#C)C(=N)O2
Rotational constants A, B, C (GHz): 2.09501, 1.7616, 1.17766
Dipole moment mu (Debye): 3.0523
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1078.7521
Zero-point vibrational energy (Hartree): 0.122073
Internal energy at 0 K (Hartree): -400.69493
Internal energy at 298.15 K (Hartree): -400.686435
Enthalpy at 298.15 K (Hartree): -400.68549
Free energy at 298.15 K (Hartree): -400.727802
Heat capacity at 298.15 K (cal/mol K): 32.333
Atomization energy at 0 K (kcal/mol): -1642.3008670751
Atomization energy at 298.15 K (kcal/mol): -1651.1914145871
Atomization enthalpy at 298.15 K (kcal/mol): -1660.080707081
Atomization free energy at 298.15 K (kcal/mol): -1533.4217804851