Molecule SMILES: CC(C)CC(=NO)C#C
Rotational constants A, B, C (GHz): 2.48791, 0.9933, 0.79572
Dipole moment mu (Debye): 0.2802
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1502.9934
Zero-point vibrational energy (Hartree): 0.16697
Internal energy at 0 K (Hartree): -403.082992
Internal energy at 298.15 K (Hartree): -403.072262
Enthalpy at 298.15 K (Hartree): -403.071318
Free energy at 298.15 K (Hartree): -403.119477
Heat capacity at 298.15 K (cal/mol K): 38.862
Atomization energy at 0 K (kcal/mol): -1885.128024805
Atomization energy at 298.15 K (kcal/mol): -1896.1703006781
Atomization enthalpy at 298.15 K (kcal/mol): -1907.432204701
Atomization free energy at 298.15 K (kcal/mol): -1751.7742046881