Molecule SMILES: N#CC1OC2COC12
Rotational constants A, B, C (GHz): 4.02557, 1.91431, 1.62245
Dipole moment mu (Debye): 4.7747
Isotropic polarizability alpha (Bohr^3): 57.69
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 782.8358
Zero-point vibrational energy (Hartree): 0.096066
Internal energy at 0 K (Hartree): -398.552859
Internal energy at 298.15 K (Hartree): -398.546437
Enthalpy at 298.15 K (Hartree): -398.545493
Free energy at 298.15 K (Hartree): -398.583803
Heat capacity at 298.15 K (cal/mol K): 23.368
Atomization energy at 0 K (kcal/mol): -1320.664854035
Atomization energy at 298.15 K (kcal/mol): -1328.189314454
Atomization enthalpy at 298.15 K (kcal/mol): -1335.300873951
Atomization free energy at 298.15 K (kcal/mol): -1232.817986598