Molecule SMILES: CC1(CC(=O)NC=C1)C
Rotational constants A, B, C (GHz): 2.62133, 1.39543, 1.14272
Dipole moment mu (Debye): 3.0495
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1155.7017
Zero-point vibrational energy (Hartree): 0.171391
Internal energy at 0 K (Hartree): -403.210257
Internal energy at 298.15 K (Hartree): -403.201435
Enthalpy at 298.15 K (Hartree): -403.200491
Free energy at 298.15 K (Hartree): -403.24327
Heat capacity at 298.15 K (cal/mol K): 34.528
Atomization energy at 0 K (kcal/mol): -1964.9879576901
Atomization energy at 298.15 K (kcal/mol): -1977.2275207351
Atomization enthalpy at 298.15 K (kcal/mol): -1988.489424758
Atomization free energy at 298.15 K (kcal/mol): -1829.4554263251