Molecule SMILES: OC1C2CN2C1C=O
Rotational constants A, B, C (GHz): 2.97647, 2.31379, 1.77321
Dipole moment mu (Debye): 1.4288
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 774.1138
Zero-point vibrational energy (Hartree): 0.118902
Internal energy at 0 K (Hartree): -399.7481
Internal energy at 298.15 K (Hartree): -399.741082
Enthalpy at 298.15 K (Hartree): -399.740138
Free energy at 298.15 K (Hartree): -399.779304
Heat capacity at 298.15 K (cal/mol K): 26.395
Atomization energy at 0 K (kcal/mol): -1442.8377187901
Atomization energy at 298.15 K (kcal/mol): -1451.765289333
Atomization enthalpy at 298.15 K (kcal/mol): -1460.06284084
Atomization free energy at 298.15 K (kcal/mol): -1341.7830419211