Molecule SMILES: CC1(CC#C)CC(=N)O1
Rotational constants A, B, C (GHz): 3.33819, 1.04879, 0.96163
Dipole moment mu (Debye): 2.6828
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1280.3891
Zero-point vibrational energy (Hartree): 0.145166
Internal energy at 0 K (Hartree): -401.925001
Internal energy at 298.15 K (Hartree): -401.91585
Enthalpy at 298.15 K (Hartree): -401.914905
Free energy at 298.15 K (Hartree): -401.959029
Heat capacity at 298.15 K (cal/mol K): 34.446
Atomization energy at 0 K (kcal/mol): -1786.3298703001
Atomization energy at 298.15 K (kcal/mol): -1796.5858773961
Atomization enthalpy at 298.15 K (kcal/mol): -1806.6611619
Atomization free energy at 298.15 K (kcal/mol): -1664.8052223421