Molecule SMILES: C1OC1C12CN1CC2
Rotational constants A, B, C (GHz): 4.2297, 1.72115, 1.53646
Dipole moment mu (Debye): 2.0569
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 876.0933
Zero-point vibrational energy (Hartree): 0.142964
Internal energy at 0 K (Hartree): -363.788807
Internal energy at 298.15 K (Hartree): -363.781812
Enthalpy at 298.15 K (Hartree): -363.780868
Free energy at 298.15 K (Hartree): -363.820216
Heat capacity at 298.15 K (cal/mol K): 26.666
Atomization energy at 0 K (kcal/mol): -1604.7149605021
Atomization energy at 298.15 K (kcal/mol): -1615.434696749
Atomization enthalpy at 298.15 K (kcal/mol): -1624.918240266
Atomization free energy at 298.15 K (kcal/mol): -1490.673984878