Molecule SMILES: N#CC1COCC11CO1
Rotational constants A, B, C (GHz): 2.21536, 1.72419, 1.09545
Dipole moment mu (Debye): 2.3175
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1075.0117
Zero-point vibrational energy (Hartree): 0.124809
Internal energy at 0 K (Hartree): -437.873998
Internal energy at 298.15 K (Hartree): -437.866178
Enthalpy at 298.15 K (Hartree): -437.865234
Free energy at 298.15 K (Hartree): -437.907027
Heat capacity at 298.15 K (cal/mol K): 28.868
Atomization energy at 0 K (kcal/mol): -1617.991795924
Atomization energy at 298.15 K (kcal/mol): -1627.305284502
Atomization enthalpy at 298.15 K (kcal/mol): -1636.195204505
Atomization free energy at 298.15 K (kcal/mol): -1508.955204575