Molecule SMILES: O=C1CN2C(C#C)C12
Rotational constants A, B, C (GHz): 3.57514, 1.86666, 1.57538
Dipole moment mu (Debye): 1.9265
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 815.6393
Zero-point vibrational energy (Hartree): 0.09423
Internal energy at 0 K (Hartree): -361.390312
Internal energy at 298.15 K (Hartree): -361.383497
Enthalpy at 298.15 K (Hartree): -361.382553
Free energy at 298.15 K (Hartree): -361.421354
Heat capacity at 298.15 K (cal/mol K): 25.799
Atomization energy at 0 K (kcal/mol): -1355.341001375
Atomization energy at 298.15 K (kcal/mol): -1362.619478266
Atomization enthalpy at 298.15 K (kcal/mol): -1369.731037763
Atomization free energy at 298.15 K (kcal/mol): -1267.811653492