Molecule SMILES: CC1(O)CC(C1)N1CC1
Rotational constants A, B, C (GHz): 4.06174, 0.86218, 0.8586
Dipole moment mu (Debye): 2.1297
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1475.0403
Zero-point vibrational energy (Hartree): 0.19273
Internal energy at 0 K (Hartree): -404.3083
Internal energy at 298.15 K (Hartree): -404.298909
Enthalpy at 298.15 K (Hartree): -404.297965
Free energy at 298.15 K (Hartree): -404.342425
Heat capacity at 298.15 K (cal/mol K): 36.338
Atomization energy at 0 K (kcal/mol): -2026.168202663
Atomization energy at 298.15 K (kcal/mol): -2039.827818575
Atomization enthalpy at 298.15 K (kcal/mol): -2052.275714608
Atomization free energy at 298.15 K (kcal/mol): -1877.962499534