Molecule SMILES: CC1CC2CCOC2=N1
Rotational constants A, B, C (GHz): 3.88637, 1.23221, 1.01862
Dipole moment mu (Debye): 3.6793
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1214.6217
Zero-point vibrational energy (Hartree): 0.173741
Internal energy at 0 K (Hartree): -403.182639
Internal energy at 298.15 K (Hartree): -403.174875
Enthalpy at 298.15 K (Hartree): -403.173931
Free energy at 298.15 K (Hartree): -403.214831
Heat capacity at 298.15 K (cal/mol K): 30.578
Atomization energy at 0 K (kcal/mol): -1947.6574141281
Atomization energy at 298.15 K (kcal/mol): -1960.5608816951
Atomization enthalpy at 298.15 K (kcal/mol): -1971.822785718
Atomization free energy at 298.15 K (kcal/mol): -1811.6096978741