Molecule SMILES: CC1NC(C)(C#N)C1O
Rotational constants A, B, C (GHz): 2.38227, 1.35016, 1.15541
Dipole moment mu (Debye): 4.6004
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1170.4992
Zero-point vibrational energy (Hartree): 0.157711
Internal energy at 0 K (Hartree): -419.20224
Internal energy at 298.15 K (Hartree): -419.192471
Enthalpy at 298.15 K (Hartree): -419.191527
Free energy at 298.15 K (Hartree): -419.23691
Heat capacity at 298.15 K (cal/mol K): 35.937
Atomization energy at 0 K (kcal/mol): -1811.3530466931
Atomization energy at 298.15 K (kcal/mol): -1822.1091784621
Atomization enthalpy at 298.15 K (kcal/mol): -1832.77808648
Atomization free energy at 298.15 K (kcal/mol): -1683.2376717081