Molecule SMILES: CN1C2CC3OC3(C)C12
Rotational constants A, B, C (GHz): 2.51394, 1.77303, 1.38225
Dipole moment mu (Debye): 1.6997
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1019.5048
Zero-point vibrational energy (Hartree): 0.17092
Internal energy at 0 K (Hartree): -403.114051
Internal energy at 298.15 K (Hartree): -403.105784
Enthalpy at 298.15 K (Hartree): -403.10484
Free energy at 298.15 K (Hartree): -403.146336
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1904.617826836
Atomization energy at 298.15 K (kcal/mol): -1917.2056573761
Atomization enthalpy at 298.15 K (kcal/mol): -1928.467561399
Atomization free energy at 298.15 K (kcal/mol): -1768.628468919