Molecule SMILES: N#CCOC12CC1OC2
Rotational constants A, B, C (GHz): 4.01394, 1.05459, 0.93396
Dipole moment mu (Debye): 2.5964
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1222.4629
Zero-point vibrational energy (Hartree): 0.123073
Internal energy at 0 K (Hartree): -437.824917
Internal energy at 298.15 K (Hartree): -437.816685
Enthalpy at 298.15 K (Hartree): -437.815741
Free energy at 298.15 K (Hartree): -437.85894
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1587.1930266951
Atomization energy at 298.15 K (kcal/mol): -1596.247981565
Atomization enthalpy at 298.15 K (kcal/mol): -1605.137901568
Atomization free energy at 298.15 K (kcal/mol): -1478.780179292