Molecule SMILES: CCC1NC1C(C)=NO
Rotational constants A, B, C (GHz): 3.39216, 0.82246, 0.77344
Dipole moment mu (Debye): 1.1691
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1578.448
Zero-point vibrational energy (Hartree): 0.180899
Internal energy at 0 K (Hartree): -420.349023
Internal energy at 298.15 K (Hartree): -420.338793
Enthalpy at 298.15 K (Hartree): -420.337848
Free energy at 298.15 K (Hartree): -420.384637
Heat capacity at 298.15 K (cal/mol K): 37.453
Atomization energy at 0 K (kcal/mol): -1903.118080326
Atomization energy at 298.15 K (kcal/mol): -1915.3620359341
Atomization enthalpy at 298.15 K (kcal/mol): -1927.216308453
Atomization free energy at 298.15 K (kcal/mol): -1762.2241120651