Molecule SMILES: CC1(CN(C1)C)O
Rotational constants A, B, C (GHz): 5.10299, 1.83499, 1.73871
Dipole moment mu (Debye): 1.9153
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 820.2803
Zero-point vibrational energy (Hartree): 0.158373
Internal energy at 0 K (Hartree): -326.95054
Internal energy at 298.15 K (Hartree): -326.942603
Enthalpy at 298.15 K (Hartree): -326.941659
Free energy at 298.15 K (Hartree): -326.982019
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1609.709304633
Atomization energy at 298.15 K (kcal/mol): -1620.725852637
Atomization enthalpy at 298.15 K (kcal/mol): -1630.803019668
Atomization free energy at 298.15 K (kcal/mol): -1491.468411272