Molecule SMILES: CC1(CN1C(N)=O)C#C
Rotational constants A, B, C (GHz): 2.39898, 1.38854, 1.12393
Dipole moment mu (Debye): 3.4132
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1151.5802
Zero-point vibrational energy (Hartree): 0.133545
Internal energy at 0 K (Hartree): -417.986562
Internal energy at 298.15 K (Hartree): -417.977042
Enthalpy at 298.15 K (Hartree): -417.976098
Free energy at 298.15 K (Hartree): -418.020741
Heat capacity at 298.15 K (cal/mol K): 35.3
Atomization energy at 0 K (kcal/mol): -1676.355780505
Atomization energy at 298.15 K (kcal/mol): -1685.491056527
Atomization enthalpy at 298.15 K (kcal/mol): -1694.973972535
Atomization free energy at 298.15 K (kcal/mol): -1561.303260373