Molecule SMILES: N#CC1CC11COC1
Rotational constants A, B, C (GHz): 4.22158, 1.47796, 1.27129
Dipole moment mu (Debye): 3.9167
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 948.0265
Zero-point vibrational energy (Hartree): 0.119126
Internal energy at 0 K (Hartree): -362.635433
Internal energy at 298.15 K (Hartree): -362.628157
Enthalpy at 298.15 K (Hartree): -362.627212
Free energy at 298.15 K (Hartree): -362.667415
Heat capacity at 298.15 K (cal/mol K): 26.325
Atomization energy at 0 K (kcal/mol): -1508.81401505
Atomization energy at 298.15 K (kcal/mol): -1517.58031578
Atomization enthalpy at 298.15 K (kcal/mol): -1525.877239778
Atomization free energy at 298.15 K (kcal/mol): -1408.503563855