Molecule SMILES: N#CC1C2OC1C21OC1
Rotational constants A, B, C (GHz): 5.24213, 1.10481, 1.0215
Dipole moment mu (Debye): 4.3234
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1116.4968
Zero-point vibrational energy (Hartree): 0.100018
Internal energy at 0 K (Hartree): -436.586458
Internal energy at 298.15 K (Hartree): -436.579282
Enthalpy at 298.15 K (Hartree): -436.578338
Free energy at 298.15 K (Hartree): -436.618204
Heat capacity at 298.15 K (cal/mol K): 27.133
Atomization energy at 0 K (kcal/mol): -1437.900477978
Atomization energy at 298.15 K (kcal/mol): -1445.840976864
Atomization enthalpy at 298.15 K (kcal/mol): -1453.544904857
Atomization free energy at 298.15 K (kcal/mol): -1341.429754354