Molecule SMILES: CC1(CC(=CC1=O)N)C
Rotational constants A, B, C (GHz): 2.5319, 1.36341, 1.1023
Dipole moment mu (Debye): 5.75
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1190.1025
Zero-point vibrational energy (Hartree): 0.170515
Internal energy at 0 K (Hartree): -403.210113
Internal energy at 298.15 K (Hartree): -403.200671
Enthalpy at 298.15 K (Hartree): -403.199727
Free energy at 298.15 K (Hartree): -403.244005
Heat capacity at 298.15 K (cal/mol K): 36.172
Atomization energy at 0 K (kcal/mol): -1964.897596394
Atomization energy at 298.15 K (kcal/mol): -1976.7481038591
Atomization enthalpy at 298.15 K (kcal/mol): -1988.010007882
Atomization free energy at 298.15 K (kcal/mol): -1829.9166454401