Molecule SMILES: CC12CN1C(=O)C2C#C
Rotational constants A, B, C (GHz): 2.10481, 1.70146, 1.16605
Dipole moment mu (Debye): 3.8914
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1085.7556
Zero-point vibrational energy (Hartree): 0.122087
Internal energy at 0 K (Hartree): -400.6988
Internal energy at 298.15 K (Hartree): -400.690281
Enthalpy at 298.15 K (Hartree): -400.689337
Free energy at 298.15 K (Hartree): -400.7319
Heat capacity at 298.15 K (cal/mol K): 31.889
Atomization energy at 0 K (kcal/mol): -1644.729326905
Atomization energy at 298.15 K (kcal/mol): -1653.6048142011
Atomization enthalpy at 298.15 K (kcal/mol): -1662.494734204
Atomization free energy at 298.15 K (kcal/mol): -1535.993312367