Molecule SMILES: CC1OC1CN1CC1C
Rotational constants A, B, C (GHz): 3.03483, 1.0256, 0.95598
Dipole moment mu (Debye): 1.4955
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1371.5044
Zero-point vibrational energy (Hartree): 0.192643
Internal energy at 0 K (Hartree): -404.295665
Internal energy at 298.15 K (Hartree): -404.285897
Enthalpy at 298.15 K (Hartree): -404.284953
Free energy at 298.15 K (Hartree): -404.330669
Heat capacity at 298.15 K (cal/mol K): 36.262
Atomization energy at 0 K (kcal/mol): -2018.239626448
Atomization energy at 298.15 K (kcal/mol): -2031.662671467
Atomization enthalpy at 298.15 K (kcal/mol): -2044.1105675
Atomization free energy at 298.15 K (kcal/mol): -1870.58550373