Molecule SMILES: CCCC1CC1C(N)=O
Rotational constants A, B, C (GHz): 3.05343, 0.82158, 0.73449
Dipole moment mu (Debye): 3.3028
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1654.3812
Zero-point vibrational energy (Hartree): 0.193481
Internal energy at 0 K (Hartree): -404.384592
Internal energy at 298.15 K (Hartree): -404.374137
Enthalpy at 298.15 K (Hartree): -404.373192
Free energy at 298.15 K (Hartree): -404.420797
Heat capacity at 298.15 K (cal/mol K): 37.931
Atomization energy at 0 K (kcal/mol): -2074.0421192911
Atomization energy at 298.15 K (kcal/mol): -2087.0340656271
Atomization enthalpy at 298.15 K (kcal/mol): -2099.481334151
Atomization free energy at 298.15 K (kcal/mol): -1927.1416348821