Molecule SMILES: CCC1NC1CO
Rotational constants A, B, C (GHz): 6.1689, 1.32221, 1.25246
Dipole moment mu (Debye): 2.2365
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1010.3691
Zero-point vibrational energy (Hartree): 0.160187
Internal energy at 0 K (Hartree): -326.949224
Internal energy at 298.15 K (Hartree): -326.941088
Enthalpy at 298.15 K (Hartree): -326.940144
Free energy at 298.15 K (Hartree): -326.982033
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1608.883502789
Atomization energy at 298.15 K (kcal/mol): -1619.775176502
Atomization enthalpy at 298.15 K (kcal/mol): -1629.852343533
Atomization free energy at 298.15 K (kcal/mol): -1491.477196398