Molecule SMILES: CC1C=CCOC=N1
Rotational constants A, B, C (GHz): 3.20906, 2.02714, 1.42432
Dipole moment mu (Debye): 1.8903
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 902.6006
Zero-point vibrational energy (Hartree): 0.143205
Internal energy at 0 K (Hartree): -363.861439
Internal energy at 298.15 K (Hartree): -363.853822
Enthalpy at 298.15 K (Hartree): -363.852878
Free energy at 298.15 K (Hartree): -363.894206
Heat capacity at 298.15 K (cal/mol K): 28.019
Atomization energy at 0 K (kcal/mol): -1650.2921941901
Atomization energy at 298.15 K (kcal/mol): -1660.621619839
Atomization enthalpy at 298.15 K (kcal/mol): -1670.105163356
Atomization free energy at 298.15 K (kcal/mol): -1537.1033757881