Molecule SMILES: CCC1(CO1)C1NC1C
Rotational constants A, B, C (GHz): 2.82237, 1.117, 1.04377
Dipole moment mu (Debye): 2.6496
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1314.2419
Zero-point vibrational energy (Hartree): 0.193081
Internal energy at 0 K (Hartree): -404.308042
Internal energy at 298.15 K (Hartree): -404.298281
Enthalpy at 298.15 K (Hartree): -404.297337
Free energy at 298.15 K (Hartree): -404.342745
Heat capacity at 298.15 K (cal/mol K): 36.575
Atomization energy at 0 K (kcal/mol): -2026.0063053411
Atomization energy at 298.15 K (kcal/mol): -2039.433742923
Atomization enthalpy at 298.15 K (kcal/mol): -2051.8816389561
Atomization free energy at 298.15 K (kcal/mol): -1878.163302414