Molecule SMILES: O=C1CC2NC2CC1=O
Rotational constants A, B, C (GHz): 2.55828, 1.74375, 1.21032
Dipole moment mu (Debye): 6.0507
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1009.7556
Zero-point vibrational energy (Hartree): 0.125115
Internal energy at 0 K (Hartree): -437.896302
Internal energy at 298.15 K (Hartree): -437.888766
Enthalpy at 298.15 K (Hartree): -437.887822
Free energy at 298.15 K (Hartree): -437.928933
Heat capacity at 298.15 K (cal/mol K): 28.598
Atomization energy at 0 K (kcal/mol): -1631.98775666
Atomization energy at 298.15 K (kcal/mol): -1641.479457794
Atomization enthalpy at 298.15 K (kcal/mol): -1650.369377797
Atomization free energy at 298.15 K (kcal/mol): -1522.701416729