Molecule SMILES: CC1(C)NC11CCC1O
Rotational constants A, B, C (GHz): 2.31599, 1.46317, 1.12182
Dipole moment mu (Debye): 1.5361
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1201.0739
Zero-point vibrational energy (Hartree): 0.193171
Internal energy at 0 K (Hartree): -404.320005
Internal energy at 298.15 K (Hartree): -404.310461
Enthalpy at 298.15 K (Hartree): -404.309517
Free energy at 298.15 K (Hartree): -404.353688
Heat capacity at 298.15 K (cal/mol K): 37.2
Atomization energy at 0 K (kcal/mol): -2033.513195508
Atomization energy at 298.15 K (kcal/mol): -2047.076802543
Atomization enthalpy at 298.15 K (kcal/mol): -2059.524698576
Atomization free energy at 298.15 K (kcal/mol): -1885.030133401