Molecule SMILES: OC12CC1CN1CC21
Rotational constants A, B, C (GHz): 3.52941, 2.13526, 1.79186
Dipole moment mu (Debye): 2.2245
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 793.522
Zero-point vibrational energy (Hartree): 0.143572
Internal energy at 0 K (Hartree): -363.814756
Internal energy at 298.15 K (Hartree): -363.808123
Enthalpy at 298.15 K (Hartree): -363.807179
Free energy at 298.15 K (Hartree): -363.845005
Heat capacity at 298.15 K (cal/mol K): 27.233
Atomization energy at 0 K (kcal/mol): -1620.998191543
Atomization energy at 298.15 K (kcal/mol): -1631.945086048
Atomization enthalpy at 298.15 K (kcal/mol): -1641.428629565
Atomization free energy at 298.15 K (kcal/mol): -1506.2293054791