Molecule SMILES: CC1C2CN=COC12C
Rotational constants A, B, C (GHz): 2.1757, 1.74574, 1.44972
Dipole moment mu (Debye): 2.1252
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1044.0814
Zero-point vibrational energy (Hartree): 0.171597
Internal energy at 0 K (Hartree): -403.156154
Internal energy at 298.15 K (Hartree): -403.147553
Enthalpy at 298.15 K (Hartree): -403.146609
Free energy at 298.15 K (Hartree): -403.188982
Heat capacity at 298.15 K (cal/mol K): 32.935
Atomization energy at 0 K (kcal/mol): -1931.0378382631
Atomization energy at 298.15 K (kcal/mol): -1943.4160807971
Atomization enthalpy at 298.15 K (kcal/mol): -1954.67798482
Atomization free energy at 298.15 K (kcal/mol): -1795.389217733