Molecule SMILES: O=C1NC2CCC2C1=O
Rotational constants A, B, C (GHz): 2.80846, 1.62565, 1.17469
Dipole moment mu (Debye): 5.9907
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1028.6227
Zero-point vibrational energy (Hartree): 0.12613
Internal energy at 0 K (Hartree): -437.927848
Internal energy at 298.15 K (Hartree): -437.920434
Enthalpy at 298.15 K (Hartree): -437.919489
Free energy at 298.15 K (Hartree): -437.960341
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1651.783155574
Atomization energy at 298.15 K (kcal/mol): -1661.351412806
Atomization enthalpy at 298.15 K (kcal/mol): -1670.2407053
Atomization free energy at 298.15 K (kcal/mol): -1542.410219401