Molecule SMILES: C#CC(=NO)C1CC1
Rotational constants A, B, C (GHz): 3.18147, 1.5787, 1.1449
Dipole moment mu (Debye): 0.4096
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1029.0079
Zero-point vibrational energy (Hartree): 0.116749
Internal energy at 0 K (Hartree): -362.571238
Internal energy at 298.15 K (Hartree): -362.562982
Enthalpy at 298.15 K (Hartree): -362.562038
Free energy at 298.15 K (Hartree): -362.604466
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -1468.531074795
Atomization energy at 298.15 K (kcal/mol): -1476.682416705
Atomization enthalpy at 298.15 K (kcal/mol): -1484.979968212
Atomization free energy at 298.15 K (kcal/mol): -1369.002499814