Molecule SMILES: CN1C2COC3CC3C12
Rotational constants A, B, C (GHz): 2.43755, 1.78584, 1.5532
Dipole moment mu (Debye): 1.1415
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 980.8211
Zero-point vibrational energy (Hartree): 0.172879
Internal energy at 0 K (Hartree): -403.091932
Internal energy at 298.15 K (Hartree): -403.084301
Enthalpy at 298.15 K (Hartree): -403.083356
Free energy at 298.15 K (Hartree): -403.123484
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1890.737955265
Atomization energy at 298.15 K (kcal/mol): -1903.724881529
Atomization enthalpy at 298.15 K (kcal/mol): -1914.986158043
Atomization free energy at 298.15 K (kcal/mol): -1754.288633251