Molecule SMILES: CC1C2C(C#C)N2C1=O
Rotational constants A, B, C (GHz): 2.1342, 1.59715, 1.50619
Dipole moment mu (Debye): 3.6587
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1004.5099
Zero-point vibrational energy (Hartree): 0.122402
Internal energy at 0 K (Hartree): -400.691934
Internal energy at 298.15 K (Hartree): -400.68352
Enthalpy at 298.15 K (Hartree): -400.682576
Free energy at 298.15 K (Hartree): -400.724842
Heat capacity at 298.15 K (cal/mol K): 31.441
Atomization energy at 0 K (kcal/mol): -1640.4208501111
Atomization energy at 298.15 K (kcal/mol): -1649.3622258521
Atomization enthalpy at 298.15 K (kcal/mol): -1658.252145855
Atomization free energy at 298.15 K (kcal/mol): -1531.5643538451