Molecule SMILES: CC1(CO)NC1CC#C
Rotational constants A, B, C (GHz): 4.18209, 0.76887, 0.71153
Dipole moment mu (Debye): 2.0059
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1609.8953
Zero-point vibrational energy (Hartree): 0.168101
Internal energy at 0 K (Hartree): -403.084759
Internal energy at 298.15 K (Hartree): -403.074308
Enthalpy at 298.15 K (Hartree): -403.073364
Free energy at 298.15 K (Hartree): -403.120783
Heat capacity at 298.15 K (cal/mol K): 37.847
Atomization energy at 0 K (kcal/mol): -1886.236833208
Atomization energy at 298.15 K (kcal/mol): -1897.454184092
Atomization enthalpy at 298.15 K (kcal/mol): -1908.7160881151
Atomization free energy at 298.15 K (kcal/mol): -1752.5937314421