Molecule SMILES: N#CC1OC2C3OC3C12
Rotational constants A, B, C (GHz): 3.13394, 1.72202, 1.41543
Dipole moment mu (Debye): 5.8316
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 897.793
Zero-point vibrational energy (Hartree): 0.10111
Internal energy at 0 K (Hartree): -436.609162
Internal energy at 298.15 K (Hartree): -436.60246
Enthalpy at 298.15 K (Hartree): -436.601515
Free energy at 298.15 K (Hartree): -436.640408
Heat capacity at 298.15 K (cal/mol K): 25.767
Atomization energy at 0 K (kcal/mol): -1452.1474423141
Atomization energy at 298.15 K (kcal/mol): -1460.385380466
Atomization enthalpy at 298.15 K (kcal/mol): -1468.08868095
Atomization free energy at 298.15 K (kcal/mol): -1355.36296419