Molecule SMILES: CC1(C)NC1C1CO1
Rotational constants A, B, C (GHz): 4.0509, 1.22835, 1.17234
Dipole moment mu (Debye): 2.7179
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1118.6554
Zero-point vibrational energy (Hartree): 0.163983
Internal energy at 0 K (Hartree): -365.019367
Internal energy at 298.15 K (Hartree): -365.010699
Enthalpy at 298.15 K (Hartree): -365.009755
Free energy at 298.15 K (Hartree): -365.052663
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1749.050815628
Atomization energy at 298.15 K (kcal/mol): -1760.497834806
Atomization enthalpy at 298.15 K (kcal/mol): -1771.167370333
Atomization free energy at 298.15 K (kcal/mol): -1622.822987715