Molecule SMILES: CC1(O)C=CCOC1=N
Rotational constants A, B, C (GHz): 2.30524, 1.77373, 1.31077
Dipole moment mu (Debye): 3.196
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1027.1644
Zero-point vibrational energy (Hartree): 0.147245
Internal energy at 0 K (Hartree): -439.102806
Internal energy at 298.15 K (Hartree): -439.094246
Enthalpy at 298.15 K (Hartree): -439.093301
Free energy at 298.15 K (Hartree): -439.135827
Heat capacity at 298.15 K (cal/mol K): 32.85
Atomization energy at 0 K (kcal/mol): -1761.2282552821
Atomization energy at 298.15 K (kcal/mol): -1771.854492688
Atomization enthalpy at 298.15 K (kcal/mol): -1781.929777192
Atomization free energy at 298.15 K (kcal/mol): -1638.815682089