Molecule SMILES: N#CC1C2COCOC12
Rotational constants A, B, C (GHz): 2.50515, 1.59354, 1.52437
Dipole moment mu (Debye): 5.4975
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 956.7492
Zero-point vibrational energy (Hartree): 0.126279
Internal energy at 0 K (Hartree): -437.875916
Internal energy at 298.15 K (Hartree): -437.868554
Enthalpy at 298.15 K (Hartree): -437.86761
Free energy at 298.15 K (Hartree): -437.907997
Heat capacity at 298.15 K (cal/mol K): 27.775
Atomization energy at 0 K (kcal/mol): -1619.1953581861
Atomization energy at 298.15 K (kcal/mol): -1628.7962458861
Atomization enthalpy at 298.15 K (kcal/mol): -1637.686165889
Atomization free energy at 298.15 K (kcal/mol): -1509.563888305