Molecule SMILES: O=C1NCC11C2CCC12
Rotational constants A, B, C (GHz): 3.00452, 1.55263, 1.22617
Dipole moment mu (Debye): 3.4697
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1045.6369
Zero-point vibrational energy (Hartree): 0.148795
Internal energy at 0 K (Hartree): -401.936696
Internal energy at 298.15 K (Hartree): -401.928725
Enthalpy at 298.15 K (Hartree): -401.927781
Free energy at 298.15 K (Hartree): -401.969801
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1793.668588055
Atomization energy at 298.15 K (kcal/mol): -1804.665055771
Atomization enthalpy at 298.15 K (kcal/mol): -1814.740967784
Atomization free energy at 298.15 K (kcal/mol): -1671.56474929