Molecule SMILES: C1CC2N=COC2O1
Rotational constants A, B, C (GHz): 3.75797, 2.43369, 1.83582
Dipole moment mu (Debye): 1.0282
Isotropic polarizability alpha (Bohr^3): 59.53
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 728.5758
Zero-point vibrational energy (Hartree): 0.122509
Internal energy at 0 K (Hartree): -399.827847
Internal energy at 298.15 K (Hartree): -399.821958
Enthalpy at 298.15 K (Hartree): -399.821014
Free energy at 298.15 K (Hartree): -399.857981
Heat capacity at 298.15 K (cal/mol K): 22.752
Atomization energy at 0 K (kcal/mol): -1492.8796790131
Atomization energy at 298.15 K (kcal/mol): -1502.515707217
Atomization enthalpy at 298.15 K (kcal/mol): -1510.813258724
Atomization free energy at 298.15 K (kcal/mol): -1391.153567514