Molecule SMILES: CN1CC2(C)C3OC3C12
Rotational constants A, B, C (GHz): 2.50066, 1.82549, 1.35069
Dipole moment mu (Debye): 1.4887
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1030.4691
Zero-point vibrational energy (Hartree): 0.170019
Internal energy at 0 K (Hartree): -403.072119
Internal energy at 298.15 K (Hartree): -403.063822
Enthalpy at 298.15 K (Hartree): -403.062878
Free energy at 298.15 K (Hartree): -403.104402
Heat capacity at 298.15 K (cal/mol K): 32.554
Atomization energy at 0 K (kcal/mol): -1878.305119448
Atomization energy at 298.15 K (kcal/mol): -1890.8741247181
Atomization enthalpy at 298.15 K (kcal/mol): -1902.136028741
Atomization free energy at 298.15 K (kcal/mol): -1742.314506513