Molecule SMILES: CC1CCC(N)=C1C=O
Rotational constants A, B, C (GHz): 1.99081, 1.61794, 0.99963
Dipole moment mu (Debye): 5.2978
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1228.0895
Zero-point vibrational energy (Hartree): 0.171187
Internal energy at 0 K (Hartree): -403.193868
Internal energy at 298.15 K (Hartree): -403.184568
Enthalpy at 298.15 K (Hartree): -403.183624
Free energy at 298.15 K (Hartree): -403.22766
Heat capacity at 298.15 K (cal/mol K): 35.028
Atomization energy at 0 K (kcal/mol): -1954.703712689
Atomization energy at 298.15 K (kcal/mol): -1966.6433264321
Atomization enthalpy at 298.15 K (kcal/mol): -1977.905230455
Atomization free energy at 298.15 K (kcal/mol): -1819.6600108351