Molecule SMILES: CCCC1CCC(=N)O1
Rotational constants A, B, C (GHz): 3.00605, 0.92862, 0.8003
Dipole moment mu (Debye): 3.1779
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1538.6782
Zero-point vibrational energy (Hartree): 0.19505
Internal energy at 0 K (Hartree): -404.387848
Internal energy at 298.15 K (Hartree): -404.378429
Enthalpy at 298.15 K (Hartree): -404.377485
Free energy at 298.15 K (Hartree): -404.422881
Heat capacity at 298.15 K (cal/mol K): 34.873
Atomization energy at 0 K (kcal/mol): -2076.0852885951
Atomization energy at 298.15 K (kcal/mol): -2089.7273342551
Atomization enthalpy at 298.15 K (kcal/mol): -2102.175230288
Atomization free energy at 298.15 K (kcal/mol): -1928.4493636381