Molecule SMILES: CC1(O)C2C3C1N=CN23
Rotational constants A, B, C (GHz): 3.04374, 1.842, 1.62103
Dipole moment mu (Debye): 2.4057
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 886.4178
Zero-point vibrational energy (Hartree): 0.136306
Internal energy at 0 K (Hartree): -417.961761
Internal energy at 298.15 K (Hartree): -417.954404
Enthalpy at 298.15 K (Hartree): -417.953459
Free energy at 298.15 K (Hartree): -417.993005
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1660.7929297961
Atomization energy at 298.15 K (kcal/mol): -1671.2855077851
Atomization enthalpy at 298.15 K (kcal/mol): -1680.767796284
Atomization free energy at 298.15 K (kcal/mol): -1543.898670749