Molecule SMILES: OC12CC1N1CC1C2
Rotational constants A, B, C (GHz): 4.24732, 1.9636, 1.67398
Dipole moment mu (Debye): 2.5856
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 808.1742
Zero-point vibrational energy (Hartree): 0.143527
Internal energy at 0 K (Hartree): -363.81452
Internal energy at 298.15 K (Hartree): -363.807884
Enthalpy at 298.15 K (Hartree): -363.80694
Free energy at 298.15 K (Hartree): -363.844765
Heat capacity at 298.15 K (cal/mol K): 27.264
Atomization energy at 0 K (kcal/mol): -1620.8500994191
Atomization energy at 298.15 K (kcal/mol): -1631.7951113971
Atomization enthalpy at 298.15 K (kcal/mol): -1641.278654914
Atomization free energy at 298.15 K (kcal/mol): -1506.078703319