Molecule SMILES: CC12NC(C)(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.55461, 1.68721, 1.37539
Dipole moment mu (Debye): 1.3395
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1022.8201
Zero-point vibrational energy (Hartree): 0.146356
Internal energy at 0 K (Hartree): -401.933682
Internal energy at 298.15 K (Hartree): -401.925096
Enthalpy at 298.15 K (Hartree): -401.924152
Free energy at 298.15 K (Hartree): -401.966445
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1791.777275929
Atomization energy at 298.15 K (kcal/mol): -1802.3878256101
Atomization enthalpy at 298.15 K (kcal/mol): -1812.463737623
Atomization free energy at 298.15 K (kcal/mol): -1669.4588290861