Molecule SMILES: CC1(CC1C(N)=O)C#C
Rotational constants A, B, C (GHz): 3.05568, 1.06795, 0.96841
Dipole moment mu (Debye): 2.9504
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1277.2021
Zero-point vibrational energy (Hartree): 0.145402
Internal energy at 0 K (Hartree): -401.945645
Internal energy at 298.15 K (Hartree): -401.935855
Enthalpy at 298.15 K (Hartree): -401.934911
Free energy at 298.15 K (Hartree): -401.980068
Heat capacity at 298.15 K (cal/mol K): 36.429
Atomization energy at 0 K (kcal/mol): -1799.2841660961
Atomization energy at 298.15 K (kcal/mol): -1809.1391949411
Atomization enthalpy at 298.15 K (kcal/mol): -1819.215106954
Atomization free energy at 298.15 K (kcal/mol): -1678.0073841931