Molecule SMILES: O=C1NCC(N1)C1CC1
Rotational constants A, B, C (GHz): 3.74716, 1.05475, 0.91484
Dipole moment mu (Debye): 4.1024
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1298.2979
Zero-point vibrational energy (Hartree): 0.162197
Internal energy at 0 K (Hartree): -419.246357
Internal energy at 298.15 K (Hartree): -419.238206
Enthalpy at 298.15 K (Hartree): -419.237262
Free energy at 298.15 K (Hartree): -419.279506
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1839.036861246
Atomization energy at 298.15 K (kcal/mol): -1850.808302577
Atomization enthalpy at 298.15 K (kcal/mol): -1861.477210595
Atomization free energy at 298.15 K (kcal/mol): -1709.967045072