Molecule SMILES: CC1(C)N2CC2C11OC1
Rotational constants A, B, C (GHz): 2.13858, 1.83302, 1.4477
Dipole moment mu (Debye): 0.8575
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1029.9168
Zero-point vibrational energy (Hartree): 0.169328
Internal energy at 0 K (Hartree): -403.085526
Internal energy at 298.15 K (Hartree): -403.076833
Enthalpy at 298.15 K (Hartree): -403.075889
Free energy at 298.15 K (Hartree): -403.1182
Heat capacity at 298.15 K (cal/mol K): 33.97
Atomization energy at 0 K (kcal/mol): -1886.7181326111
Atomization energy at 298.15 K (kcal/mol): -1899.0386443171
Atomization enthalpy at 298.15 K (kcal/mol): -1910.30054834
Atomization free energy at 298.15 K (kcal/mol): -1750.972875695