Molecule SMILES: CN=C1OCC2CC12O
Rotational constants A, B, C (GHz): 2.68969, 1.53813, 1.11085
Dipole moment mu (Debye): 1.9741
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1121.1266
Zero-point vibrational energy (Hartree): 0.147419
Internal energy at 0 K (Hartree): -439.085502
Internal energy at 298.15 K (Hartree): -439.076939
Enthalpy at 298.15 K (Hartree): -439.075995
Free energy at 298.15 K (Hartree): -439.118692
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1750.3698395461
Atomization energy at 298.15 K (kcal/mol): -1760.994194425
Atomization enthalpy at 298.15 K (kcal/mol): -1771.070106438
Atomization free energy at 298.15 K (kcal/mol): -1628.063315374