Molecule SMILES: CC1(CO)NC1(C)C#C
Rotational constants A, B, C (GHz): 2.26946, 1.35801, 0.9865
Dipole moment mu (Debye): 2.3811
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1261.2097
Zero-point vibrational energy (Hartree): 0.167257
Internal energy at 0 K (Hartree): -403.089764
Internal energy at 298.15 K (Hartree): -403.079134
Enthalpy at 298.15 K (Hartree): -403.07819
Free energy at 298.15 K (Hartree): -403.124922
Heat capacity at 298.15 K (cal/mol K): 39.024
Atomization energy at 0 K (kcal/mol): -1889.377515753
Atomization energy at 298.15 K (kcal/mol): -1900.482542526
Atomization enthalpy at 298.15 K (kcal/mol): -1911.744446549
Atomization free energy at 298.15 K (kcal/mol): -1755.1909911931