Molecule SMILES: O=CC1NC11CCC1=O
Rotational constants A, B, C (GHz): 3.04264, 1.09321, 0.99093
Dipole moment mu (Debye): 2.5376
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1220.4102
Zero-point vibrational energy (Hartree): 0.12259
Internal energy at 0 K (Hartree): -437.874437
Internal energy at 298.15 K (Hartree): -437.866037
Enthalpy at 298.15 K (Hartree): -437.865093
Free energy at 298.15 K (Hartree): -437.90825
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1618.267272375
Atomization energy at 298.15 K (kcal/mol): -1627.216805733
Atomization enthalpy at 298.15 K (kcal/mol): -1636.106725736
Atomization free energy at 298.15 K (kcal/mol): -1509.722648082