Molecule SMILES: N#CC12OC1C1COC21
Rotational constants A, B, C (GHz): 4.13396, 1.33035, 1.20048
Dipole moment mu (Debye): 4.93
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1003.0912
Zero-point vibrational energy (Hartree): 0.101124
Internal energy at 0 K (Hartree): -436.613721
Internal energy at 298.15 K (Hartree): -436.606907
Enthalpy at 298.15 K (Hartree): -436.605963
Free energy at 298.15 K (Hartree): -436.645066
Heat capacity at 298.15 K (cal/mol K): 26.096
Atomization energy at 0 K (kcal/mol): -1455.008255845
Atomization energy at 298.15 K (kcal/mol): -1463.175912989
Atomization enthalpy at 298.15 K (kcal/mol): -1470.879840982
Atomization free energy at 298.15 K (kcal/mol): -1358.285901112