Molecule SMILES: N#CC1COCO1
Rotational constants A, B, C (GHz): 6.36078, 2.02371, 1.75228
Dipole moment mu (Debye): 2.8689
Isotropic polarizability alpha (Bohr^3): 50.17
HOMO energy (Hartree): -0.2911
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 687.7084
Zero-point vibrational energy (Hartree): 0.091473
Internal energy at 0 K (Hartree): -360.513163
Internal energy at 298.15 K (Hartree): -360.50703
Enthalpy at 298.15 K (Hartree): -360.506086
Free energy at 298.15 K (Hartree): -360.543847
Heat capacity at 298.15 K (cal/mol K): 21.053
Atomization energy at 0 K (kcal/mol): -1199.603307719
Atomization energy at 298.15 K (kcal/mol): -1206.419937986
Atomization enthalpy at 298.15 K (kcal/mol): -1212.939128987
Atomization free energy at 298.15 K (kcal/mol): -1120.720406347