Molecule SMILES: CC1(CN=C(N)O1)C=O
Rotational constants A, B, C (GHz): 3.44104, 1.12173, 1.08747
Dipole moment mu (Debye): 2.9748
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1169.0713
Zero-point vibrational energy (Hartree): 0.135041
Internal energy at 0 K (Hartree): -455.182964
Internal energy at 298.15 K (Hartree): -455.174057
Enthalpy at 298.15 K (Hartree): -455.173112
Free energy at 298.15 K (Hartree): -455.216773
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1662.92395036
Atomization energy at 298.15 K (kcal/mol): -1672.44326189
Atomization enthalpy at 298.15 K (kcal/mol): -1681.925550389
Atomization free energy at 298.15 K (kcal/mol): -1547.383228226