Molecule SMILES: CN=C1CCC(=O)CO1
Rotational constants A, B, C (GHz): 4.11448, 1.04421, 0.87935
Dipole moment mu (Debye): 0.5397
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1309.3424
Zero-point vibrational energy (Hartree): 0.147035
Internal energy at 0 K (Hartree): -439.11667
Internal energy at 298.15 K (Hartree): -439.107823
Enthalpy at 298.15 K (Hartree): -439.106879
Free energy at 298.15 K (Hartree): -439.151189
Heat capacity at 298.15 K (cal/mol K): 31.846
Atomization energy at 0 K (kcal/mol): -1769.928040058
Atomization energy at 298.15 K (kcal/mol): -1780.3741823811
Atomization enthalpy at 298.15 K (kcal/mol): -1790.450094394
Atomization free energy at 298.15 K (kcal/mol): -1648.455475347