Molecule SMILES: N#CC1CO1
Rotational constants A, B, C (GHz): 18.70863, 3.50788, 3.35304
Dipole moment mu (Debye): 3.6533
Isotropic polarizability alpha (Bohr^3): 36.45
HOMO energy (Hartree): -0.3077
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 376.0875
Zero-point vibrational energy (Hartree): 0.056139
Internal energy at 0 K (Hartree): -245.983375
Internal energy at 298.15 K (Hartree): -245.978827
Enthalpy at 298.15 K (Hartree): -245.977883
Free energy at 298.15 K (Hartree): -246.010694
Heat capacity at 298.15 K (cal/mol K): 14.866
Atomization energy at 0 K (kcal/mol): -811.8711442
Atomization energy at 298.15 K (kcal/mol): -816.127537747
Atomization enthalpy at 298.15 K (kcal/mol): -820.275999746
Atomization free energy at 298.15 K (kcal/mol): -762.757897297