Molecule SMILES: N#CC1C2OCOC12
Rotational constants A, B, C (GHz): 3.60509, 1.99794, 1.84404
Dipole moment mu (Debye): 4.1318
Isotropic polarizability alpha (Bohr^3): 57.63
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 748.6622
Zero-point vibrational energy (Hartree): 0.096467
Internal energy at 0 K (Hartree): -398.578605
Internal energy at 298.15 K (Hartree): -398.572053
Enthalpy at 298.15 K (Hartree): -398.571109
Free energy at 298.15 K (Hartree): -398.6097
Heat capacity at 298.15 K (cal/mol K): 23.595
Atomization energy at 0 K (kcal/mol): -1336.820700749
Atomization energy at 298.15 K (kcal/mol): -1344.263584998
Atomization enthalpy at 298.15 K (kcal/mol): -1351.375144495
Atomization free energy at 298.15 K (kcal/mol): -1249.068587171