Molecule SMILES: CC#CC12CC(N1)C2O
Rotational constants A, B, C (GHz): 3.2517, 0.98747, 0.86567
Dipole moment mu (Debye): 2.3618
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1401.5004
Zero-point vibrational energy (Hartree): 0.147384
Internal energy at 0 K (Hartree): -401.856521
Internal energy at 298.15 K (Hartree): -401.847784
Enthalpy at 298.15 K (Hartree): -401.84684
Free energy at 298.15 K (Hartree): -401.89165
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1743.3580539801
Atomization energy at 298.15 K (kcal/mol): -1753.8738498021
Atomization enthalpy at 298.15 K (kcal/mol): -1763.949761815
Atomization free energy at 298.15 K (kcal/mol): -1622.5242934311