Molecule SMILES: CCC1NC1(C)C1CO1
Rotational constants A, B, C (GHz): 3.1713, 0.97008, 0.84034
Dipole moment mu (Debye): 2.4069
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1470.4918
Zero-point vibrational energy (Hartree): 0.192569
Internal energy at 0 K (Hartree): -404.305967
Internal energy at 298.15 K (Hartree): -404.295959
Enthalpy at 298.15 K (Hartree): -404.295015
Free energy at 298.15 K (Hartree): -404.341468
Heat capacity at 298.15 K (cal/mol K): 36.752
Atomization energy at 0 K (kcal/mol): -2024.704224166
Atomization energy at 298.15 K (kcal/mol): -2037.976667025
Atomization enthalpy at 298.15 K (kcal/mol): -2050.424563058
Atomization free energy at 298.15 K (kcal/mol): -1877.3619734211