Molecule SMILES: CN1CCCC(=C1)C=O
Rotational constants A, B, C (GHz): 3.12112, 1.11095, 0.84587
Dipole moment mu (Debye): 6.0415
Isotropic polarizability alpha (Bohr^3): 90.3
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1367.7276
Zero-point vibrational energy (Hartree): 0.172302
Internal energy at 0 K (Hartree): -403.18776
Internal energy at 298.15 K (Hartree): -403.178874
Enthalpy at 298.15 K (Hartree): -403.17793
Free energy at 298.15 K (Hartree): -403.221552
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -1950.8708877171
Atomization energy at 298.15 K (kcal/mol): -1963.0702901861
Atomization enthalpy at 298.15 K (kcal/mol): -1974.332194209
Atomization free energy at 298.15 K (kcal/mol): -1815.827185863