Molecule SMILES: O=C1NCC2CC1C2
Rotational constants A, B, C (GHz): 3.5455, 2.20146, 1.73705
Dipole moment mu (Debye): 3.9074
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 793.8521
Zero-point vibrational energy (Hartree): 0.146248
Internal energy at 0 K (Hartree): -363.897879
Internal energy at 298.15 K (Hartree): -363.891547
Enthalpy at 298.15 K (Hartree): -363.890603
Free energy at 298.15 K (Hartree): -363.928179
Heat capacity at 298.15 K (cal/mol K): 25.482
Atomization energy at 0 K (kcal/mol): -1673.15862215
Atomization energy at 298.15 K (kcal/mol): -1684.294396864
Atomization enthalpy at 298.15 K (kcal/mol): -1693.777940381
Atomization free energy at 298.15 K (kcal/mol): -1558.421739045