Molecule SMILES: CC(=N)N1CC=CC1=O
Rotational constants A, B, C (GHz): 2.76851, 1.58307, 1.01982
Dipole moment mu (Debye): 4.2305
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1125.1349
Zero-point vibrational energy (Hartree): 0.137065
Internal energy at 0 K (Hartree): -418.064708
Internal energy at 298.15 K (Hartree): -418.056584
Enthalpy at 298.15 K (Hartree): -418.05564
Free energy at 298.15 K (Hartree): -418.097665
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1725.393098819
Atomization energy at 298.15 K (kcal/mol): -1735.404377405
Atomization enthalpy at 298.15 K (kcal/mol): -1744.887293413
Atomization free energy at 298.15 K (kcal/mol): -1609.573762689