Molecule SMILES: N#CC1C2COC12
Rotational constants A, B, C (GHz): 5.55031, 2.36625, 2.16149
Dipole moment mu (Debye): 4.8281
Isotropic polarizability alpha (Bohr^3): 54.13
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 619.7025
Zero-point vibrational energy (Hartree): 0.090952
Internal energy at 0 K (Hartree): -323.337623
Internal energy at 298.15 K (Hartree): -323.331899
Enthalpy at 298.15 K (Hartree): -323.330955
Free energy at 298.15 K (Hartree): -323.367202
Heat capacity at 298.15 K (cal/mol K): 20.958
Atomization energy at 0 K (kcal/mol): -1226.126230622
Atomization energy at 298.15 K (kcal/mol): -1233.200139579
Atomization enthalpy at 298.15 K (kcal/mol): -1239.71933058
Atomization free energy at 298.15 K (kcal/mol): -1146.805955477