Molecule SMILES: CC12CN1C(C)(C2)C=O
Rotational constants A, B, C (GHz): 2.48915, 1.5062, 1.14243
Dipole moment mu (Debye): 2.6835
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1146.5738
Zero-point vibrational energy (Hartree): 0.168532
Internal energy at 0 K (Hartree): -403.122811
Internal energy at 298.15 K (Hartree): -403.113551
Enthalpy at 298.15 K (Hartree): -403.112606
Free energy at 298.15 K (Hartree): -403.156615
Heat capacity at 298.15 K (cal/mol K): 34.914
Atomization energy at 0 K (kcal/mol): -1910.1148056761
Atomization energy at 298.15 K (kcal/mol): -1922.079519779
Atomization enthalpy at 298.15 K (kcal/mol): -1933.340796293
Atomization free energy at 298.15 K (kcal/mol): -1775.07863393