Molecule SMILES: C1CC11C2OC1C21CN1
Rotational constants A, B, C (GHz): 3.44294, 1.43462, 1.16986
Dipole moment mu (Debye): 2.7313
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1075.4192
Zero-point vibrational energy (Hartree): 0.147294
Internal energy at 0 K (Hartree): -401.810656
Internal energy at 298.15 K (Hartree): -401.80321
Enthalpy at 298.15 K (Hartree): -401.802266
Free energy at 298.15 K (Hartree): -401.842275
Heat capacity at 298.15 K (cal/mol K): 30.11
Atomization energy at 0 K (kcal/mol): -1714.5773536951
Atomization energy at 298.15 K (kcal/mol): -1725.903263636
Atomization enthalpy at 298.15 K (kcal/mol): -1735.979175649
Atomization free energy at 298.15 K (kcal/mol): -1591.541036556