Molecule SMILES: CN=C1OC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.94763, 1.21465, 0.95911
Dipole moment mu (Debye): 1.943
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1264.7279
Zero-point vibrational energy (Hartree): 0.1457
Internal energy at 0 K (Hartree): -439.054909
Internal energy at 298.15 K (Hartree): -439.04568
Enthalpy at 298.15 K (Hartree): -439.044736
Free energy at 298.15 K (Hartree): -439.089191
Heat capacity at 298.15 K (cal/mol K): 33.467
Atomization energy at 0 K (kcal/mol): -1731.1724567091
Atomization energy at 298.15 K (kcal/mol): -1741.378890594
Atomization enthalpy at 298.15 K (kcal/mol): -1751.454802607
Atomization free energy at 298.15 K (kcal/mol): -1609.551172365