Molecule SMILES: CC1CC2=CCOC2=N1
Rotational constants A, B, C (GHz): 4.06791, 1.28874, 1.05108
Dipole moment mu (Debye): 3.6349
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1156.55
Zero-point vibrational energy (Hartree): 0.149817
Internal energy at 0 K (Hartree): -401.980735
Internal energy at 298.15 K (Hartree): -401.973226
Enthalpy at 298.15 K (Hartree): -401.972282
Free energy at 298.15 K (Hartree): -402.012893
Heat capacity at 298.15 K (cal/mol K): 29.172
Atomization energy at 0 K (kcal/mol): -1821.303456906
Atomization energy at 298.15 K (kcal/mol): -1832.5898337801
Atomization enthalpy at 298.15 K (kcal/mol): -1842.665745793
Atomization free energy at 298.15 K (kcal/mol): -1698.6053671181