Molecule SMILES: COC1C2C3CC1(C)N23
Rotational constants A, B, C (GHz): 2.68444, 1.50468, 1.24002
Dipole moment mu (Debye): 1.4292
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1109.8074
Zero-point vibrational energy (Hartree): 0.170563
Internal energy at 0 K (Hartree): -403.088505
Internal energy at 298.15 K (Hartree): -403.079954
Enthalpy at 298.15 K (Hartree): -403.07901
Free energy at 298.15 K (Hartree): -403.121686
Heat capacity at 298.15 K (cal/mol K): 32.429
Atomization energy at 0 K (kcal/mol): -1888.5874819221
Atomization energy at 298.15 K (kcal/mol): -1900.997099906
Atomization enthalpy at 298.15 K (kcal/mol): -1912.259003929
Atomization free energy at 298.15 K (kcal/mol): -1753.160372069