Molecule SMILES: N#CC1CCC11CO1
Rotational constants A, B, C (GHz): 3.10801, 1.92704, 1.36017
Dipole moment mu (Debye): 3.6939
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 895.7131
Zero-point vibrational energy (Hartree): 0.118988
Internal energy at 0 K (Hartree): -362.644555
Internal energy at 298.15 K (Hartree): -362.637363
Enthalpy at 298.15 K (Hartree): -362.636419
Free energy at 298.15 K (Hartree): -362.676259
Heat capacity at 298.15 K (cal/mol K): 26.566
Atomization energy at 0 K (kcal/mol): -1514.5381521481
Atomization energy at 298.15 K (kcal/mol): -1523.357163634
Atomization enthalpy at 298.15 K (kcal/mol): -1531.654715141
Atomization free energy at 298.15 K (kcal/mol): -1414.053253451