Molecule SMILES: CCC1C2CN=COC12
Rotational constants A, B, C (GHz): 2.62768, 1.3944, 1.27543
Dipole moment mu (Debye): 1.9843
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1119.1819
Zero-point vibrational energy (Hartree): 0.172701
Internal energy at 0 K (Hartree): -403.148022
Internal energy at 298.15 K (Hartree): -403.139673
Enthalpy at 298.15 K (Hartree): -403.138728
Free energy at 298.15 K (Hartree): -403.181375
Heat capacity at 298.15 K (cal/mol K): 31.616
Atomization energy at 0 K (kcal/mol): -1925.9349350751
Atomization energy at 298.15 K (kcal/mol): -1938.4713098771
Atomization enthalpy at 298.15 K (kcal/mol): -1949.732586391
Atomization free energy at 298.15 K (kcal/mol): -1790.6157567701