Molecule SMILES: O=C1NC2CCC1CC2
Rotational constants A, B, C (GHz): 2.46605, 1.64504, 1.63102
Dipole moment mu (Debye): 3.966
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 980.8808
Zero-point vibrational energy (Hartree): 0.17581
Internal energy at 0 K (Hartree): -403.216645
Internal energy at 298.15 K (Hartree): -403.209191
Enthalpy at 298.15 K (Hartree): -403.208247
Free energy at 298.15 K (Hartree): -403.248667
Heat capacity at 298.15 K (cal/mol K): 29.929
Atomization energy at 0 K (kcal/mol): -1968.9964851821
Atomization energy at 298.15 K (kcal/mol): -1982.094480539
Atomization enthalpy at 298.15 K (kcal/mol): -1993.356384562
Atomization free energy at 298.15 K (kcal/mol): -1832.842092398