Molecule SMILES: CN1CC11C2OC2C1O
Rotational constants A, B, C (GHz): 2.5854, 1.54019, 1.32022
Dipole moment mu (Debye): 2.6897
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1042.9595
Zero-point vibrational energy (Hartree): 0.146057
Internal energy at 0 K (Hartree): -439.000546
Internal energy at 298.15 K (Hartree): -438.992065
Enthalpy at 298.15 K (Hartree): -438.991121
Free energy at 298.15 K (Hartree): -439.033687
Heat capacity at 298.15 K (cal/mol K): 32.025
Atomization energy at 0 K (kcal/mol): -1697.059184942
Atomization energy at 298.15 K (kcal/mol): -1707.7349955591
Atomization enthalpy at 298.15 K (kcal/mol): -1717.810907572
Atomization free energy at 298.15 K (kcal/mol): -1574.721912829