Molecule SMILES: N=COCC1OCC=C1
Rotational constants A, B, C (GHz): 4.12934, 0.94198, 0.80763
Dipole moment mu (Debye): 4.8547
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1397.634
Zero-point vibrational energy (Hartree): 0.147447
Internal energy at 0 K (Hartree): -439.07732
Internal energy at 298.15 K (Hartree): -439.068604
Enthalpy at 298.15 K (Hartree): -439.06766
Free energy at 298.15 K (Hartree): -439.112085
Heat capacity at 298.15 K (cal/mol K): 30.994
Atomization energy at 0 K (kcal/mol): -1745.235560908
Atomization energy at 298.15 K (kcal/mol): -1755.76390691
Atomization enthalpy at 298.15 K (kcal/mol): -1765.839818923
Atomization free energy at 298.15 K (kcal/mol): -1623.917363411