Molecule SMILES: O=C1C2C3CC1CCN23
Rotational constants A, B, C (GHz): 2.51056, 1.89664, 1.72636
Dipole moment mu (Debye): 2.9439
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 899.9854
Zero-point vibrational energy (Hartree): 0.151521
Internal energy at 0 K (Hartree): -401.964178
Internal energy at 298.15 K (Hartree): -401.957482
Enthalpy at 298.15 K (Hartree): -401.956538
Free energy at 298.15 K (Hartree): -401.995223
Heat capacity at 298.15 K (cal/mol K): 27.2
Atomization energy at 0 K (kcal/mol): -1810.9137903931
Atomization energy at 298.15 K (kcal/mol): -1822.7103320841
Atomization enthalpy at 298.15 K (kcal/mol): -1832.786244097
Atomization free energy at 298.15 K (kcal/mol): -1687.5172830881