Molecule SMILES: CC1(CC(=NO)C=C1)C
Rotational constants A, B, C (GHz): 3.74414, 0.96918, 0.92739
Dipole moment mu (Debye): 1.3423
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1359.8664
Zero-point vibrational energy (Hartree): 0.169721
Internal energy at 0 K (Hartree): -403.135131
Internal energy at 298.15 K (Hartree): -403.125806
Enthalpy at 298.15 K (Hartree): -403.124862
Free energy at 298.15 K (Hartree): -403.170473
Heat capacity at 298.15 K (cal/mol K): 35.565
Atomization energy at 0 K (kcal/mol): -1917.8457165561
Atomization energy at 298.15 K (kcal/mol): -1929.7696425741
Atomization enthalpy at 298.15 K (kcal/mol): -1941.031546597
Atomization free energy at 298.15 K (kcal/mol): -1783.7746536521