Molecule SMILES: CC(C)(O)C1NC1C#C
Rotational constants A, B, C (GHz): 2.61109, 1.28345, 1.08557
Dipole moment mu (Debye): 2.7402
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1210.5091
Zero-point vibrational energy (Hartree): 0.167892
Internal energy at 0 K (Hartree): -403.092434
Internal energy at 298.15 K (Hartree): -403.082521
Enthalpy at 298.15 K (Hartree): -403.081576
Free energy at 298.15 K (Hartree): -403.126627
Heat capacity at 298.15 K (cal/mol K): 38.002
Atomization energy at 0 K (kcal/mol): -1891.0529647831
Atomization energy at 298.15 K (kcal/mol): -1902.607915509
Atomization enthalpy at 298.15 K (kcal/mol): -1913.869192023
Atomization free energy at 298.15 K (kcal/mol): -1756.260894038