Molecule SMILES: CC#CC1(CC1)NC=O
Rotational constants A, B, C (GHz): 2.3222, 1.05371, 0.8444
Dipole moment mu (Debye): 3.4455
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1441.1145
Zero-point vibrational energy (Hartree): 0.145556
Internal energy at 0 K (Hartree): -401.934688
Internal energy at 298.15 K (Hartree): -401.924665
Enthalpy at 298.15 K (Hartree): -401.923721
Free energy at 298.15 K (Hartree): -401.972153
Heat capacity at 298.15 K (cal/mol K): 34.786
Atomization energy at 0 K (kcal/mol): -1792.4085499831
Atomization energy at 298.15 K (kcal/mol): -1802.1173692311
Atomization enthalpy at 298.15 K (kcal/mol): -1812.193281244
Atomization free energy at 298.15 K (kcal/mol): -1673.0406504581