Molecule SMILES: CC#CC1CC(C1)=NO
Rotational constants A, B, C (GHz): 5.7922, 0.62801, 0.60219
Dipole moment mu (Debye): 1.0243
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1849.433
Zero-point vibrational energy (Hartree): 0.145019
Internal energy at 0 K (Hartree): -401.874562
Internal energy at 298.15 K (Hartree): -401.86462
Enthalpy at 298.15 K (Hartree): -401.863676
Free energy at 298.15 K (Hartree): -401.912046
Heat capacity at 298.15 K (cal/mol K): 34.766
Atomization energy at 0 K (kcal/mol): -1754.6789438491
Atomization energy at 298.15 K (kcal/mol): -1764.4385913261
Atomization enthalpy at 298.15 K (kcal/mol): -1774.514503339
Atomization free energy at 298.15 K (kcal/mol): -1635.3229669951