Molecule SMILES: O=C1NCC2CCC1C2
Rotational constants A, B, C (GHz): 2.58189, 1.7422, 1.39473
Dipole moment mu (Debye): 3.8639
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1004.9702
Zero-point vibrational energy (Hartree): 0.176048
Internal energy at 0 K (Hartree): -403.214988
Internal energy at 298.15 K (Hartree): -403.207658
Enthalpy at 298.15 K (Hartree): -403.206714
Free energy at 298.15 K (Hartree): -403.246782
Heat capacity at 298.15 K (cal/mol K): 29.502
Atomization energy at 0 K (kcal/mol): -1967.956702769
Atomization energy at 298.15 K (kcal/mol): -1981.132509242
Atomization enthalpy at 298.15 K (kcal/mol): -1992.394413265
Atomization free energy at 298.15 K (kcal/mol): -1831.659237933