Molecule SMILES: CC1(C)CC11COC1=N
Rotational constants A, B, C (GHz): 2.57314, 1.43496, 1.12712
Dipole moment mu (Debye): 2.597
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1161.9484
Zero-point vibrational energy (Hartree): 0.170022
Internal energy at 0 K (Hartree): -403.144247
Internal energy at 298.15 K (Hartree): -403.135178
Enthalpy at 298.15 K (Hartree): -403.134234
Free energy at 298.15 K (Hartree): -403.177584
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1923.5660886001
Atomization energy at 298.15 K (kcal/mol): -1935.6506569221
Atomization enthalpy at 298.15 K (kcal/mol): -1946.912560945
Atomization free energy at 298.15 K (kcal/mol): -1788.2368701511