Molecule SMILES: CN1CC23OC(C=C2)C13
Rotational constants A, B, C (GHz): 3.53743, 1.44712, 1.42861
Dipole moment mu (Debye): 1.7879
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 998.2648
Zero-point vibrational energy (Hartree): 0.146933
Internal energy at 0 K (Hartree): -401.78359
Internal energy at 298.15 K (Hartree): -401.776373
Enthalpy at 298.15 K (Hartree): -401.775429
Free energy at 298.15 K (Hartree): -401.814743
Heat capacity at 298.15 K (cal/mol K): 29.763
Atomization energy at 0 K (kcal/mol): -1697.593195101
Atomization energy at 298.15 K (kcal/mol): -1709.062804603
Atomization enthalpy at 298.15 K (kcal/mol): -1719.138716616
Atomization free energy at 298.15 K (kcal/mol): -1574.264458768