Molecule SMILES: O=CC1C2CC(C#N)N12
Rotational constants A, B, C (GHz): 2.24967, 1.88311, 1.36474
Dipole moment mu (Debye): 4.3106
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 955.5757
Zero-point vibrational energy (Hartree): 0.112213
Internal energy at 0 K (Hartree): -416.766123
Internal energy at 298.15 K (Hartree): -416.758167
Enthalpy at 298.15 K (Hartree): -416.757222
Free energy at 298.15 K (Hartree): -416.799381
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1538.3709439681
Atomization energy at 298.15 K (kcal/mol): -1546.7105385781
Atomization enthalpy at 298.15 K (kcal/mol): -1555.006835067
Atomization free energy at 298.15 K (kcal/mol): -1436.111449819