Molecule SMILES: N#CC1OC2OC1C=C2
Rotational constants A, B, C (GHz): 3.43732, 1.56585, 1.45438
Dipole moment mu (Debye): 3.0325
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 898.9763
Zero-point vibrational energy (Hartree): 0.102595
Internal energy at 0 K (Hartree): -436.676934
Internal energy at 298.15 K (Hartree): -436.670433
Enthalpy at 298.15 K (Hartree): -436.669489
Free energy at 298.15 K (Hartree): -436.707937
Heat capacity at 298.15 K (cal/mol K): 25.479
Atomization energy at 0 K (kcal/mol): -1494.674982262
Atomization energy at 298.15 K (kcal/mol): -1503.039049723
Atomization enthalpy at 298.15 K (kcal/mol): -1510.742977716
Atomization free energy at 298.15 K (kcal/mol): -1397.738019451