Molecule SMILES: N#CC1CC(O1)C1CO1
Rotational constants A, B, C (GHz): 5.13913, 0.93104, 0.89867
Dipole moment mu (Debye): 4.198
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1280.1988
Zero-point vibrational energy (Hartree): 0.124101
Internal energy at 0 K (Hartree): -437.848688
Internal energy at 298.15 K (Hartree): -437.840597
Enthalpy at 298.15 K (Hartree): -437.839653
Free energy at 298.15 K (Hartree): -437.882349
Heat capacity at 298.15 K (cal/mol K): 29.016
Atomization energy at 0 K (kcal/mol): -1602.109543134
Atomization energy at 298.15 K (kcal/mol): -1611.252976773
Atomization enthalpy at 298.15 K (kcal/mol): -1620.142896776
Atomization free energy at 298.15 K (kcal/mol): -1493.469537473