Molecule SMILES: CC1C=CCOC(C)=N1
Rotational constants A, B, C (GHz): 2.29635, 1.56591, 1.03963
Dipole moment mu (Debye): 1.4189
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1211.6738
Zero-point vibrational energy (Hartree): 0.170598
Internal energy at 0 K (Hartree): -403.159843
Internal energy at 298.15 K (Hartree): -403.150652
Enthalpy at 298.15 K (Hartree): -403.149708
Free energy at 298.15 K (Hartree): -403.194511
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -1933.3527189641
Atomization energy at 298.15 K (kcal/mol): -1945.360731188
Atomization enthalpy at 298.15 K (kcal/mol): -1956.622635211
Atomization free energy at 298.15 K (kcal/mol): -1798.858714994