Molecule SMILES: CCN1CCN(C1=O)C
Rotational constants A, B, C (GHz): 2.92033, 1.26586, 0.97576
Dipole moment mu (Debye): 3.5749
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1287.3784
Zero-point vibrational energy (Hartree): 0.183681
Internal energy at 0 K (Hartree): -420.464507
Internal energy at 298.15 K (Hartree): -420.454852
Enthalpy at 298.15 K (Hartree): -420.453908
Free energy at 298.15 K (Hartree): -420.499499
Heat capacity at 298.15 K (cal/mol K): 34.492
Atomization energy at 0 K (kcal/mol): -1975.585329682
Atomization energy at 298.15 K (kcal/mol): -1988.1901029651
Atomization enthalpy at 298.15 K (kcal/mol): -2000.045002993
Atomization free energy at 298.15 K (kcal/mol): -1834.301050823