Molecule SMILES: CC12NC1CC1(O)CC21
Rotational constants A, B, C (GHz): 3.01498, 1.40363, 1.27528
Dipole moment mu (Debye): 0.8656
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1086.9571
Zero-point vibrational energy (Hartree): 0.171488
Internal energy at 0 K (Hartree): -403.120476
Internal energy at 298.15 K (Hartree): -403.112333
Enthalpy at 298.15 K (Hartree): -403.111389
Free energy at 298.15 K (Hartree): -403.152394
Heat capacity at 298.15 K (cal/mol K): 33.336
Atomization energy at 0 K (kcal/mol): -1908.649572161
Atomization energy at 298.15 K (kcal/mol): -1921.315213817
Atomization enthalpy at 298.15 K (kcal/mol): -1932.57711784
Atomization free energy at 298.15 K (kcal/mol): -1772.4299184411