Molecule SMILES: CN=C1OC2CC2C1O
Rotational constants A, B, C (GHz): 2.7108, 1.51472, 1.10967
Dipole moment mu (Debye): 1.9734
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1121.1738
Zero-point vibrational energy (Hartree): 0.147736
Internal energy at 0 K (Hartree): -439.079079
Internal energy at 298.15 K (Hartree): -439.070642
Enthalpy at 298.15 K (Hartree): -439.069698
Free energy at 298.15 K (Hartree): -439.112493
Heat capacity at 298.15 K (cal/mol K): 31.498
Atomization energy at 0 K (kcal/mol): -1746.339349239
Atomization energy at 298.15 K (kcal/mol): -1757.042770252
Atomization enthalpy at 298.15 K (kcal/mol): -1767.118682265
Atomization free energy at 298.15 K (kcal/mol): -1624.173387083