Molecule SMILES: CCC1(C)NC1C(C)O
Rotational constants A, B, C (GHz): 2.67915, 1.06343, 0.87762
Dipole moment mu (Debye): 2.8189
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1465.3531
Zero-point vibrational energy (Hartree): 0.215853
Internal energy at 0 K (Hartree): -405.538837
Internal energy at 298.15 K (Hartree): -405.528155
Enthalpy at 298.15 K (Hartree): -405.527211
Free energy at 298.15 K (Hartree): -405.574346
Heat capacity at 298.15 K (cal/mol K): 40.233
Atomization energy at 0 K (kcal/mol): -2170.489625082
Atomization energy at 298.15 K (kcal/mol): -2185.1162323631
Atomization enthalpy at 298.15 K (kcal/mol): -2198.750120406
Atomization free energy at 298.15 K (kcal/mol): -2009.781432637