Molecule SMILES: OC12CC1CN1CC1C2
Rotational constants A, B, C (GHz): 2.98396, 1.50012, 1.26965
Dipole moment mu (Debye): 1.9753
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1057.2185
Zero-point vibrational energy (Hartree): 0.17264
Internal energy at 0 K (Hartree): -403.105718
Internal energy at 298.15 K (Hartree): -403.097923
Enthalpy at 298.15 K (Hartree): -403.096979
Free energy at 298.15 K (Hartree): -403.137419
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1899.3887943391
Atomization energy at 298.15 K (kcal/mol): -1912.2728091271
Atomization enthalpy at 298.15 K (kcal/mol): -1923.53471315
Atomization free energy at 298.15 K (kcal/mol): -1763.0329711661