Molecule SMILES: CC1(CN(C1)C=O)C#C
Rotational constants A, B, C (GHz): 3.45771, 0.96343, 0.89015
Dipole moment mu (Debye): 3.9243
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1349.3259
Zero-point vibrational energy (Hartree): 0.145648
Internal energy at 0 K (Hartree): -401.925812
Internal energy at 298.15 K (Hartree): -401.916378
Enthalpy at 298.15 K (Hartree): -401.915434
Free energy at 298.15 K (Hartree): -401.960946
Heat capacity at 298.15 K (cal/mol K): 33.952
Atomization energy at 0 K (kcal/mol): -1786.838780099
Atomization energy at 298.15 K (kcal/mol): -1796.9172021481
Atomization enthalpy at 298.15 K (kcal/mol): -1806.993114161
Atomization free energy at 298.15 K (kcal/mol): -1666.008157095