Molecule SMILES: CN=C1CCC(CO)O1
Rotational constants A, B, C (GHz): 2.45227, 1.23153, 0.90175
Dipole moment mu (Debye): 1.9113
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1334.424
Zero-point vibrational energy (Hartree): 0.170994
Internal energy at 0 K (Hartree): -440.30405
Internal energy at 298.15 K (Hartree): -440.294607
Enthalpy at 298.15 K (Hartree): -440.293663
Free energy at 298.15 K (Hartree): -440.339154
Heat capacity at 298.15 K (cal/mol K): 34.029
Atomization energy at 0 K (kcal/mol): -1887.1680565641
Atomization energy at 298.15 K (kcal/mol): -1899.0173090111
Atomization enthalpy at 298.15 K (kcal/mol): -1910.279213034
Atomization free energy at 298.15 K (kcal/mol): -1752.6916228461