Molecule SMILES: CC1(C=CNC(=O)O1)C
Rotational constants A, B, C (GHz): 2.62937, 1.50664, 1.21065
Dipole moment mu (Debye): 4.307
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1086.605
Zero-point vibrational energy (Hartree): 0.147279
Internal energy at 0 K (Hartree): -439.14998
Internal energy at 298.15 K (Hartree): -439.14133
Enthalpy at 298.15 K (Hartree): -439.140386
Free energy at 298.15 K (Hartree): -439.183114
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -1790.8303648481
Atomization energy at 298.15 K (kcal/mol): -1801.400126444
Atomization enthalpy at 298.15 K (kcal/mol): -1811.476038457
Atomization free energy at 298.15 K (kcal/mol): -1668.488700172