Molecule SMILES: C#CCNC1(CC1)C=O
Rotational constants A, B, C (GHz): 3.36941, 0.98892, 0.88284
Dipole moment mu (Debye): 2.9969
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1335.1842
Zero-point vibrational energy (Hartree): 0.145028
Internal energy at 0 K (Hartree): -401.894046
Internal energy at 298.15 K (Hartree): -401.884506
Enthalpy at 298.15 K (Hartree): -401.883562
Free energy at 298.15 K (Hartree): -401.929341
Heat capacity at 298.15 K (cal/mol K): 34.84
Atomization energy at 0 K (kcal/mol): -1766.9053292051
Atomization energy at 298.15 K (kcal/mol): -1776.9172353
Atomization enthalpy at 298.15 K (kcal/mol): -1786.993147313
Atomization free energy at 298.15 K (kcal/mol): -1646.1757351501