Molecule SMILES: CC1CNCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.21657, 1.67339, 1.02991
Dipole moment mu (Debye): 3.8746
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 1151.9964
Zero-point vibrational energy (Hartree): 0.147728
Internal energy at 0 K (Hartree): -439.111467
Internal energy at 298.15 K (Hartree): -439.102733
Enthalpy at 298.15 K (Hartree): -439.101789
Free energy at 298.15 K (Hartree): -439.145261
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1766.663110731
Atomization energy at 298.15 K (kcal/mol): -1777.1801615711
Atomization enthalpy at 298.15 K (kcal/mol): -1787.256073584
Atomization free energy at 298.15 K (kcal/mol): -1644.735601995