Molecule SMILES: CN=C1OCC(C)C=C1
Rotational constants A, B, C (GHz): 4.37062, 1.01249, 0.85246
Dipole moment mu (Debye): 2.9747
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1397.9859
Zero-point vibrational energy (Hartree): 0.171109
Internal energy at 0 K (Hartree): -403.173692
Internal energy at 298.15 K (Hartree): -403.164568
Enthalpy at 298.15 K (Hartree): -403.163624
Free energy at 298.15 K (Hartree): -403.207946
Heat capacity at 298.15 K (cal/mol K): 33.624
Atomization energy at 0 K (kcal/mol): -1942.043091105
Atomization energy at 298.15 K (kcal/mol): -1954.093146432
Atomization enthalpy at 298.15 K (kcal/mol): -1965.355050455
Atomization free energy at 298.15 K (kcal/mol): -1807.289298409