Molecule SMILES: CC1C=C(C)COC=N1
Rotational constants A, B, C (GHz): 2.29889, 1.52291, 1.00037
Dipole moment mu (Debye): 2.2567
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1235.9159
Zero-point vibrational energy (Hartree): 0.171047
Internal energy at 0 K (Hartree): -403.156721
Internal energy at 298.15 K (Hartree): -403.147813
Enthalpy at 298.15 K (Hartree): -403.146869
Free energy at 298.15 K (Hartree): -403.190137
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1931.3936358661
Atomization energy at 298.15 K (kcal/mol): -1943.5792331371
Atomization enthalpy at 298.15 K (kcal/mol): -1954.84113716
Atomization free energy at 298.15 K (kcal/mol): -1796.1139906281