Molecule SMILES: CC12CN1CC(=O)C=C2
Rotational constants A, B, C (GHz): 3.52347, 1.339, 1.11936
Dipole moment mu (Debye): 3.3554
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 1111.1849
Zero-point vibrational energy (Hartree): 0.147947
Internal energy at 0 K (Hartree): -401.9567
Internal energy at 298.15 K (Hartree): -401.948717
Enthalpy at 298.15 K (Hartree): -401.947773
Free energy at 298.15 K (Hartree): -401.989073
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1806.2212780911
Atomization energy at 298.15 K (kcal/mol): -1817.210215699
Atomization enthalpy at 298.15 K (kcal/mol): -1827.286127712
Atomization free energy at 298.15 K (kcal/mol): -1683.6581027381