Molecule SMILES: C1CC1N1CC1C1CO1
Rotational constants A, B, C (GHz): 3.20228, 1.23257, 1.03785
Dipole moment mu (Debye): 1.4897
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1211.2382
Zero-point vibrational energy (Hartree): 0.170406
Internal energy at 0 K (Hartree): -403.065699
Internal energy at 298.15 K (Hartree): -403.057101
Enthalpy at 298.15 K (Hartree): -403.056157
Free energy at 298.15 K (Hartree): -403.099676
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1874.276511668
Atomization energy at 298.15 K (kcal/mol): -1886.656636729
Atomization enthalpy at 298.15 K (kcal/mol): -1897.918540752
Atomization free energy at 298.15 K (kcal/mol): -1739.348898979