Molecule SMILES: OC1CC=CCOC1=N
Rotational constants A, B, C (GHz): 2.46735, 1.62434, 1.1011
Dipole moment mu (Debye): 3.1935
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1102.2866
Zero-point vibrational energy (Hartree): 0.149054
Internal energy at 0 K (Hartree): -439.096035
Internal energy at 298.15 K (Hartree): -439.087992
Enthalpy at 298.15 K (Hartree): -439.087048
Free energy at 298.15 K (Hartree): -439.128672
Heat capacity at 298.15 K (cal/mol K): 31.199
Atomization energy at 0 K (kcal/mol): -1756.979391843
Atomization energy at 298.15 K (kcal/mol): -1767.930051402
Atomization enthalpy at 298.15 K (kcal/mol): -1778.005963415
Atomization free energy at 298.15 K (kcal/mol): -1634.325855194