Molecule SMILES: CCC1N(C)CC1=NO
Rotational constants A, B, C (GHz): 2.58014, 1.0964, 0.822
Dipole moment mu (Debye): 1.0016
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1441.2555
Zero-point vibrational energy (Hartree): 0.180383
Internal energy at 0 K (Hartree): -420.33718
Internal energy at 298.15 K (Hartree): -420.327075
Enthalpy at 298.15 K (Hartree): -420.326131
Free energy at 298.15 K (Hartree): -420.372224
Heat capacity at 298.15 K (cal/mol K): 36.939
Atomization energy at 0 K (kcal/mol): -1895.686491239
Atomization energy at 298.15 K (kcal/mol): -1908.008885472
Atomization enthalpy at 298.15 K (kcal/mol): -1919.8637855
Atomization free energy at 298.15 K (kcal/mol): -1754.4348428481