Molecule SMILES: N#CCOC12CC1CC2
Rotational constants A, B, C (GHz): 5.18022, 0.81764, 0.77988
Dipole moment mu (Debye): 4.4514
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1466.571
Zero-point vibrational energy (Hartree): 0.147032
Internal energy at 0 K (Hartree): -401.914516
Internal energy at 298.15 K (Hartree): -401.905958
Enthalpy at 298.15 K (Hartree): -401.905014
Free energy at 298.15 K (Hartree): -401.948771
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1779.750438435
Atomization energy at 298.15 K (kcal/mol): -1790.378558368
Atomization enthalpy at 298.15 K (kcal/mol): -1800.454470381
Atomization free energy at 298.15 K (kcal/mol): -1658.36823502