Molecule SMILES: CC1=C2CCN=C2OC1
Rotational constants A, B, C (GHz): 2.95933, 1.56727, 1.05132
Dipole moment mu (Debye): 4.2897
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1133.6877
Zero-point vibrational energy (Hartree): 0.149621
Internal energy at 0 K (Hartree): -401.984687
Internal energy at 298.15 K (Hartree): -401.976847
Enthalpy at 298.15 K (Hartree): -401.975903
Free energy at 298.15 K (Hartree): -402.017157
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1823.783372474
Atomization energy at 298.15 K (kcal/mol): -1834.8620438691
Atomization enthalpy at 298.15 K (kcal/mol): -1844.937955882
Atomization free energy at 298.15 K (kcal/mol): -1701.2810654941