Molecule SMILES: CC12NC1CC=CC2=O
Rotational constants A, B, C (GHz): 2.38023, 1.90577, 1.21587
Dipole moment mu (Debye): 3.7015
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1039.8887
Zero-point vibrational energy (Hartree): 0.148809
Internal energy at 0 K (Hartree): -401.966769
Internal energy at 298.15 K (Hartree): -401.958874
Enthalpy at 298.15 K (Hartree): -401.95793
Free energy at 298.15 K (Hartree): -401.998909
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1812.539666212
Atomization energy at 298.15 K (kcal/mol): -1823.583824612
Atomization enthalpy at 298.15 K (kcal/mol): -1833.659736625
Atomization free energy at 298.15 K (kcal/mol): -1689.8302812621