Molecule SMILES: N#CC12OC1C1CC2O1
Rotational constants A, B, C (GHz): 3.63412, 1.51496, 1.33181
Dipole moment mu (Debye): 4.1142
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 934.9494
Zero-point vibrational energy (Hartree): 0.101944
Internal energy at 0 K (Hartree): -436.62463
Internal energy at 298.15 K (Hartree): -436.618185
Enthalpy at 298.15 K (Hartree): -436.617241
Free energy at 298.15 K (Hartree): -436.655508
Heat capacity at 298.15 K (cal/mol K): 25.56
Atomization energy at 0 K (kcal/mol): -1461.8537515261
Atomization energy at 298.15 K (kcal/mol): -1470.252959491
Atomization enthalpy at 298.15 K (kcal/mol): -1477.956887484
Atomization free energy at 298.15 K (kcal/mol): -1364.83835009