Molecule SMILES: CC1CN=COC11CC1
Rotational constants A, B, C (GHz): 2.43703, 1.67118, 1.35837
Dipole moment mu (Debye): 2.1114
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1049.0258
Zero-point vibrational energy (Hartree): 0.171919
Internal energy at 0 K (Hartree): -403.153444
Internal energy at 298.15 K (Hartree): -403.145185
Enthalpy at 298.15 K (Hartree): -403.144241
Free energy at 298.15 K (Hartree): -403.185955
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1929.337288873
Atomization energy at 298.15 K (kcal/mol): -1941.9301394851
Atomization enthalpy at 298.15 K (kcal/mol): -1953.192043508
Atomization free energy at 298.15 K (kcal/mol): -1793.48974799