Molecule SMILES: CC1C2CC2C1OC=N
Rotational constants A, B, C (GHz): 3.06629, 1.12395, 0.96645
Dipole moment mu (Debye): 3.415
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1290.9985
Zero-point vibrational energy (Hartree): 0.170608
Internal energy at 0 K (Hartree): -403.11827
Internal energy at 298.15 K (Hartree): -403.109284
Enthalpy at 298.15 K (Hartree): -403.10834
Free energy at 298.15 K (Hartree): -403.152913
Heat capacity at 298.15 K (cal/mol K): 33.196
Atomization energy at 0 K (kcal/mol): -1907.2652873071
Atomization energy at 298.15 K (kcal/mol): -1919.4019388761
Atomization enthalpy at 298.15 K (kcal/mol): -1930.663842899
Atomization free energy at 298.15 K (kcal/mol): -1772.7555956121