Molecule SMILES: OC1CC2C3CC(C1)N23
Rotational constants A, B, C (GHz): 2.70192, 1.7084, 1.52866
Dipole moment mu (Debye): 1.8461
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 971.0497
Zero-point vibrational energy (Hartree): 0.174338
Internal energy at 0 K (Hartree): -403.113755
Internal energy at 298.15 K (Hartree): -403.10647
Enthalpy at 298.15 K (Hartree): -403.105526
Free energy at 298.15 K (Hartree): -403.145063
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1904.4320841721
Atomization energy at 298.15 K (kcal/mol): -1917.6361285501
Atomization enthalpy at 298.15 K (kcal/mol): -1928.898032573
Atomization free energy at 298.15 K (kcal/mol): -1767.829649962