Molecule SMILES: CC1C(C#C)N(C)C1=O
Rotational constants A, B, C (GHz): 2.1805, 1.55773, 1.02479
Dipole moment mu (Debye): 3.2506
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1187.144
Zero-point vibrational energy (Hartree): 0.145476
Internal energy at 0 K (Hartree): -401.941436
Internal energy at 298.15 K (Hartree): -401.931683
Enthalpy at 298.15 K (Hartree): -401.930738
Free energy at 298.15 K (Hartree): -401.976285
Heat capacity at 298.15 K (cal/mol K): 34.627
Atomization energy at 0 K (kcal/mol): -1796.642980715
Atomization energy at 298.15 K (kcal/mol): -1806.5212273931
Atomization enthalpy at 298.15 K (kcal/mol): -1816.596511897
Atomization free energy at 298.15 K (kcal/mol): -1675.6335176461