Molecule SMILES: CC1CC=CCOC1=N
Rotational constants A, B, C (GHz): 2.18511, 1.72158, 1.21527
Dipole moment mu (Debye): 2.6091
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1102.7446
Zero-point vibrational energy (Hartree): 0.172014
Internal energy at 0 K (Hartree): -403.158412
Internal energy at 298.15 K (Hartree): -403.149637
Enthalpy at 298.15 K (Hartree): -403.148693
Free energy at 298.15 K (Hartree): -403.192335
Heat capacity at 298.15 K (cal/mol K): 33.055
Atomization energy at 0 K (kcal/mol): -1932.4547535851
Atomization energy at 298.15 K (kcal/mol): -1944.7238095531
Atomization enthalpy at 298.15 K (kcal/mol): -1955.985713576
Atomization free energy at 298.15 K (kcal/mol): -1797.4932554101