Molecule SMILES: N=C1OC2COCC2=C1
Rotational constants A, B, C (GHz): 4.43483, 1.27829, 1.05096
Dipole moment mu (Debye): 2.0307
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1094.1543
Zero-point vibrational energy (Hartree): 0.126807
Internal energy at 0 K (Hartree): -437.898147
Internal energy at 298.15 K (Hartree): -437.891206
Enthalpy at 298.15 K (Hartree): -437.890262
Free energy at 298.15 K (Hartree): -437.929678
Heat capacity at 298.15 K (cal/mol K): 26.865
Atomization energy at 0 K (kcal/mol): -1633.145510765
Atomization energy at 298.15 K (kcal/mol): -1643.0105797541
Atomization enthalpy at 298.15 K (kcal/mol): -1651.900499757
Atomization free energy at 298.15 K (kcal/mol): -1523.1689109341