Molecule SMILES: CCC1(CN1C)C(C)O
Rotational constants A, B, C (GHz): 1.67238, 1.47844, 1.11358
Dipole moment mu (Debye): 1.9869
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1315.3444
Zero-point vibrational energy (Hartree): 0.21531
Internal energy at 0 K (Hartree): -405.523215
Internal energy at 298.15 K (Hartree): -405.512443
Enthalpy at 298.15 K (Hartree): -405.511498
Free energy at 298.15 K (Hartree): -405.558688
Heat capacity at 298.15 K (cal/mol K): 40.459
Atomization energy at 0 K (kcal/mol): -2160.686679484
Atomization energy at 298.15 K (kcal/mol): -2175.2568109551
Atomization enthalpy at 298.15 K (kcal/mol): -2188.890071489
Atomization free energy at 298.15 K (kcal/mol): -1999.9558967151