Molecule SMILES: N=CN1CC=CCC1=O
Rotational constants A, B, C (GHz): 2.61499, 1.57059, 0.99296
Dipole moment mu (Debye): 2.0092
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1147.2622
Zero-point vibrational energy (Hartree): 0.138036
Internal energy at 0 K (Hartree): -418.059173
Internal energy at 298.15 K (Hartree): -418.051177
Enthalpy at 298.15 K (Hartree): -418.050233
Free energy at 298.15 K (Hartree): -418.092321
Heat capacity at 298.15 K (cal/mol K): 29.68
Atomization energy at 0 K (kcal/mol): -1721.919836504
Atomization energy at 298.15 K (kcal/mol): -1732.011436242
Atomization enthalpy at 298.15 K (kcal/mol): -1741.49435225
Atomization free energy at 298.15 K (kcal/mol): -1606.220354593