Molecule SMILES: CC1CCCN1C(N)=O
Rotational constants A, B, C (GHz): 2.56352, 1.40961, 1.01454
Dipole moment mu (Debye): 3.8903
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1223.6516
Zero-point vibrational energy (Hartree): 0.184506
Internal energy at 0 K (Hartree): -420.469804
Internal energy at 298.15 K (Hartree): -420.460587
Enthalpy at 298.15 K (Hartree): -420.459643
Free energy at 298.15 K (Hartree): -420.503713
Heat capacity at 298.15 K (cal/mol K): 34.895
Atomization energy at 0 K (kcal/mol): -1978.9092448551
Atomization energy at 298.15 K (kcal/mol): -1991.78886708
Atomization enthalpy at 298.15 K (kcal/mol): -2003.6437671081
Atomization free energy at 298.15 K (kcal/mol): -1836.9453737491