Molecule SMILES: CC1=C(C)C2NC1C2=O
Rotational constants A, B, C (GHz): 2.2433, 1.56082, 1.36895
Dipole moment mu (Debye): 3.5342
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1068.3207
Zero-point vibrational energy (Hartree): 0.147162
Internal energy at 0 K (Hartree): -401.934578
Internal energy at 298.15 K (Hartree): -401.926064
Enthalpy at 298.15 K (Hartree): -401.92512
Free energy at 298.15 K (Hartree): -401.967659
Heat capacity at 298.15 K (cal/mol K): 31.82
Atomization energy at 0 K (kcal/mol): -1792.339523993
Atomization energy at 298.15 K (kcal/mol): -1802.9952543221
Atomization enthalpy at 298.15 K (kcal/mol): -1813.071166335
Atomization free energy at 298.15 K (kcal/mol): -1670.2206250121