Molecule SMILES: CC1(C#N)C2OCOC12
Rotational constants A, B, C (GHz): 3.73922, 1.21102, 1.17004
Dipole moment mu (Debye): 3.6541
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1080.3413
Zero-point vibrational energy (Hartree): 0.124012
Internal energy at 0 K (Hartree): -437.872866
Internal energy at 298.15 K (Hartree): -437.86467
Enthalpy at 298.15 K (Hartree): -437.863726
Free energy at 298.15 K (Hartree): -437.905992
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1617.281455736
Atomization energy at 298.15 K (kcal/mol): -1626.35900093
Atomization enthalpy at 298.15 K (kcal/mol): -1635.248920933
Atomization free energy at 298.15 K (kcal/mol): -1508.30573276