Molecule SMILES: COC1(C)C2C3CC1N23
Rotational constants A, B, C (GHz): 2.95742, 1.60744, 1.32437
Dipole moment mu (Debye): 1.5661
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1039.2133
Zero-point vibrational energy (Hartree): 0.170641
Internal energy at 0 K (Hartree): -403.081688
Internal energy at 298.15 K (Hartree): -403.073338
Enthalpy at 298.15 K (Hartree): -403.072394
Free energy at 298.15 K (Hartree): -403.114448
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1884.3097530691
Atomization energy at 298.15 K (kcal/mol): -1896.845500362
Atomization enthalpy at 298.15 K (kcal/mol): -1908.107404385
Atomization free energy at 298.15 K (kcal/mol): -1748.618461927