Molecule SMILES: CN=C1OC2CC2C1=O
Rotational constants A, B, C (GHz): 2.80145, 1.51429, 1.07004
Dipole moment mu (Debye): 4.1788
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1114.2054
Zero-point vibrational energy (Hartree): 0.123746
Internal energy at 0 K (Hartree): -437.892295
Internal energy at 298.15 K (Hartree): -437.884181
Enthalpy at 298.15 K (Hartree): -437.883237
Free energy at 298.15 K (Hartree): -437.925897
Heat capacity at 298.15 K (cal/mol K): 29.465
Atomization energy at 0 K (kcal/mol): -1629.473328097
Atomization energy at 298.15 K (kcal/mol): -1638.602329029
Atomization enthalpy at 298.15 K (kcal/mol): -1647.492249032
Atomization free energy at 298.15 K (kcal/mol): -1520.796299405