Molecule SMILES: OC12CCC1CC1NC21
Rotational constants A, B, C (GHz): 2.38095, 1.78017, 1.56551
Dipole moment mu (Debye): 2.4118
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 978.67
Zero-point vibrational energy (Hartree): 0.173109
Internal energy at 0 K (Hartree): -403.123142
Internal energy at 298.15 K (Hartree): -403.115575
Enthalpy at 298.15 K (Hartree): -403.114631
Free energy at 298.15 K (Hartree): -403.154631
Heat capacity at 298.15 K (cal/mol K): 31.374
Atomization energy at 0 K (kcal/mol): -1910.322511155
Atomization energy at 298.15 K (kcal/mol): -1923.3495979951
Atomization enthalpy at 298.15 K (kcal/mol): -1934.611502018
Atomization free energy at 298.15 K (kcal/mol): -1773.8336560741