Molecule SMILES: CC12CC1NC(=O)C=C2
Rotational constants A, B, C (GHz): 3.56962, 1.31705, 1.10428
Dipole moment mu (Debye): 4.3537
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1122.5331
Zero-point vibrational energy (Hartree): 0.149115
Internal energy at 0 K (Hartree): -401.988543
Internal energy at 298.15 K (Hartree): -401.980614
Enthalpy at 298.15 K (Hartree): -401.97967
Free energy at 298.15 K (Hartree): -402.020711
Heat capacity at 298.15 K (cal/mol K): 31.269
Atomization energy at 0 K (kcal/mol): -1826.203047178
Atomization energy at 298.15 K (kcal/mol): -1837.2258702721
Atomization enthalpy at 298.15 K (kcal/mol): -1847.301782285
Atomization free energy at 298.15 K (kcal/mol): -1703.51123248