Molecule SMILES: OC1CC=C(C1)NC=O
Rotational constants A, B, C (GHz): 3.28033, 1.06016, 0.88318
Dipole moment mu (Debye): 4.05
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1310.5602
Zero-point vibrational energy (Hartree): 0.14826
Internal energy at 0 K (Hartree): -439.123856
Internal energy at 298.15 K (Hartree): -439.115217
Enthalpy at 298.15 K (Hartree): -439.114273
Free energy at 298.15 K (Hartree): -439.157919
Heat capacity at 298.15 K (cal/mol K): 32.119
Atomization energy at 0 K (kcal/mol): -1774.4373197321
Atomization energy at 298.15 K (kcal/mol): -1785.0139839271
Atomization enthalpy at 298.15 K (kcal/mol): -1795.08989594
Atomization free energy at 298.15 K (kcal/mol): -1652.6786109171