Molecule SMILES: CN1CC2OC2C1
Rotational constants A, B, C (GHz): 4.61367, 2.67915, 2.41787
Dipole moment mu (Debye): 1.1203
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0996
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 637.9871
Zero-point vibrational energy (Hartree): 0.138133
Internal energy at 0 K (Hartree): -325.748658
Internal energy at 298.15 K (Hartree): -325.742382
Enthalpy at 298.15 K (Hartree): -325.741438
Free energy at 298.15 K (Hartree): -325.778585
Heat capacity at 298.15 K (cal/mol K): 23.878
Atomization energy at 0 K (kcal/mol): -1483.369152609
Atomization energy at 298.15 K (kcal/mol): -1493.650887574
Atomization enthalpy at 298.15 K (kcal/mol): -1502.542062595
Atomization free energy at 298.15 K (kcal/mol): -1377.525327052