Molecule SMILES: COCC12CC1N=CO2
Rotational constants A, B, C (GHz): 4.3296, 1.03747, 0.95381
Dipole moment mu (Debye): 2.5229
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1270.8385
Zero-point vibrational energy (Hartree): 0.147631
Internal energy at 0 K (Hartree): -439.06489
Internal energy at 298.15 K (Hartree): -439.056561
Enthalpy at 298.15 K (Hartree): -439.055616
Free energy at 298.15 K (Hartree): -439.09842
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1737.4356240381
Atomization energy at 298.15 K (kcal/mol): -1748.2068160231
Atomization enthalpy at 298.15 K (kcal/mol): -1758.282100527
Atomization free energy at 298.15 K (kcal/mol): -1615.342452926