Molecule SMILES: CC1(O)CC2C1N2C=O
Rotational constants A, B, C (GHz): 3.14215, 1.37481, 1.22587
Dipole moment mu (Debye): 4.101
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1071.9094
Zero-point vibrational energy (Hartree): 0.145975
Internal energy at 0 K (Hartree): -439.062482
Internal energy at 298.15 K (Hartree): -439.053867
Enthalpy at 298.15 K (Hartree): -439.052923
Free energy at 298.15 K (Hartree): -439.095406
Heat capacity at 298.15 K (cal/mol K): 32.761
Atomization energy at 0 K (kcal/mol): -1735.9245823661
Atomization energy at 298.15 K (kcal/mol): -1746.5163067771
Atomization enthalpy at 298.15 K (kcal/mol): -1756.59221879
Atomization free energy at 298.15 K (kcal/mol): -1613.4511408001