Molecule SMILES: CC1CC1C1COC1=N
Rotational constants A, B, C (GHz): 3.13874, 1.06194, 0.8743
Dipole moment mu (Debye): 2.6565
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1366.1512
Zero-point vibrational energy (Hartree): 0.171048
Internal energy at 0 K (Hartree): -403.135396
Internal energy at 298.15 K (Hartree): -403.126445
Enthalpy at 298.15 K (Hartree): -403.1255
Free energy at 298.15 K (Hartree): -403.169811
Heat capacity at 298.15 K (cal/mol K): 33.173
Atomization energy at 0 K (kcal/mol): -1918.0120064411
Atomization energy at 298.15 K (kcal/mol): -1930.1706208251
Atomization enthalpy at 298.15 K (kcal/mol): -1941.431897339
Atomization free energy at 298.15 K (kcal/mol): -1783.3592426941