Molecule SMILES: N#CC1(CO1)C1COC1
Rotational constants A, B, C (GHz): 2.884, 1.31304, 1.02662
Dipole moment mu (Debye): 3.4309
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1140.098
Zero-point vibrational energy (Hartree): 0.123786
Internal energy at 0 K (Hartree): -437.840868
Internal energy at 298.15 K (Hartree): -437.832622
Enthalpy at 298.15 K (Hartree): -437.831678
Free energy at 298.15 K (Hartree): -437.874595
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1597.202422754
Atomization energy at 298.15 K (kcal/mol): -1606.248592498
Atomization enthalpy at 298.15 K (kcal/mol): -1615.138512501
Atomization free energy at 298.15 K (kcal/mol): -1488.603832687