Molecule SMILES: C1CN1C12C3CC1OC23
Rotational constants A, B, C (GHz): 3.79862, 1.3432, 1.26516
Dipole moment mu (Debye): 1.6773
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1052.3445
Zero-point vibrational energy (Hartree): 0.148205
Internal energy at 0 K (Hartree): -401.835302
Internal energy at 298.15 K (Hartree): -401.82809
Enthalpy at 298.15 K (Hartree): -401.827146
Free energy at 298.15 K (Hartree): -401.86735
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1730.0429405091
Atomization energy at 298.15 K (kcal/mol): -1741.515687556
Atomization enthalpy at 298.15 K (kcal/mol): -1751.591599569
Atomization free energy at 298.15 K (kcal/mol): -1607.275824731