Molecule SMILES: CCCC1CC(=N)O1
Rotational constants A, B, C (GHz): 5.77223, 0.9579, 0.89489
Dipole moment mu (Debye): 2.8665
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1340.6416
Zero-point vibrational energy (Hartree): 0.165197
Internal energy at 0 K (Hartree): -365.075679
Internal energy at 298.15 K (Hartree): -365.067156
Enthalpy at 298.15 K (Hartree): -365.066212
Free energy at 298.15 K (Hartree): -365.10935
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1784.387102436
Atomization energy at 298.15 K (kcal/mol): -1795.9251104191
Atomization enthalpy at 298.15 K (kcal/mol): -1806.594645946
Atomization free energy at 298.15 K (kcal/mol): -1658.3945903981