Molecule SMILES: O=CC12CCC(=O)C1N2
Rotational constants A, B, C (GHz): 3.4015, 1.19732, 1.08639
Dipole moment mu (Debye): 2.0947
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1119.3214
Zero-point vibrational energy (Hartree): 0.12447
Internal energy at 0 K (Hartree): -437.90179
Internal energy at 298.15 K (Hartree): -437.894017
Enthalpy at 298.15 K (Hartree): -437.893072
Free energy at 298.15 K (Hartree): -437.934442
Heat capacity at 298.15 K (cal/mol K): 29.049
Atomization energy at 0 K (kcal/mol): -1635.4315260521
Atomization energy at 298.15 K (kcal/mol): -1644.7745075531
Atomization enthalpy at 298.15 K (kcal/mol): -1653.663800047
Atomization free energy at 298.15 K (kcal/mol): -1526.1583638101