Molecule SMILES: CCC1(C)NCC1=NO
Rotational constants A, B, C (GHz): 2.79391, 1.04242, 0.97006
Dipole moment mu (Debye): 1.1235
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1356.7295
Zero-point vibrational energy (Hartree): 0.180623
Internal energy at 0 K (Hartree): -420.348534
Internal energy at 298.15 K (Hartree): -420.33841
Enthalpy at 298.15 K (Hartree): -420.337466
Free energy at 298.15 K (Hartree): -420.383416
Heat capacity at 298.15 K (cal/mol K): 37.54
Atomization energy at 0 K (kcal/mol): -1902.811228425
Atomization energy at 298.15 K (kcal/mol): -1915.1216999871
Atomization enthalpy at 298.15 K (kcal/mol): -1926.9766000151
Atomization free energy at 298.15 K (kcal/mol): -1761.4579235761