Molecule SMILES: N=C1OCC11CC2CC12
Rotational constants A, B, C (GHz): 3.07319, 1.48942, 1.23608
Dipole moment mu (Debye): 2.5728
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1047.9809
Zero-point vibrational energy (Hartree): 0.148949
Internal energy at 0 K (Hartree): -401.914393
Internal energy at 298.15 K (Hartree): -401.906906
Enthalpy at 298.15 K (Hartree): -401.905962
Free energy at 298.15 K (Hartree): -401.946446
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1779.673254828
Atomization energy at 298.15 K (kcal/mol): -1790.9734369
Atomization enthalpy at 298.15 K (kcal/mol): -1801.049348913
Atomization free energy at 298.15 K (kcal/mol): -1656.909276595