Molecule SMILES: CC12NC1CC2C=O
Rotational constants A, B, C (GHz): 3.29646, 1.67794, 1.36773
Dipole moment mu (Debye): 4.0159
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 947.4511
Zero-point vibrational energy (Hartree): 0.14149
Internal energy at 0 K (Hartree): -363.829702
Internal energy at 298.15 K (Hartree): -363.821903
Enthalpy at 298.15 K (Hartree): -363.820959
Free energy at 298.15 K (Hartree): -363.862038
Heat capacity at 298.15 K (cal/mol K): 28.908
Atomization energy at 0 K (kcal/mol): -1630.376941057
Atomization energy at 298.15 K (kcal/mol): -1640.5921600681
Atomization enthalpy at 298.15 K (kcal/mol): -1650.075703585
Atomization free energy at 298.15 K (kcal/mol): -1516.917666276