Molecule SMILES: C1CC=C(C1)NC=O
Rotational constants A, B, C (GHz): 4.98189, 1.34478, 1.0837
Dipole moment mu (Debye): 3.0311
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1069.8486
Zero-point vibrational energy (Hartree): 0.143977
Internal energy at 0 K (Hartree): -363.909009
Internal energy at 298.15 K (Hartree): -363.901389
Enthalpy at 298.15 K (Hartree): -363.900445
Free energy at 298.15 K (Hartree): -363.941609
Heat capacity at 298.15 K (cal/mol K): 27.836
Atomization energy at 0 K (kcal/mol): -1680.14279732
Atomization energy at 298.15 K (kcal/mol): -1690.470340442
Atomization enthalpy at 298.15 K (kcal/mol): -1699.953883959
Atomization free energy at 298.15 K (kcal/mol): -1566.849184915