Molecule SMILES: CC1CNC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 2.78379, 1.32225, 0.93372
Dipole moment mu (Debye): 3.7815
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1280.4052
Zero-point vibrational energy (Hartree): 0.171885
Internal energy at 0 K (Hartree): -403.211893
Internal energy at 298.15 K (Hartree): -403.202853
Enthalpy at 298.15 K (Hartree): -403.201909
Free energy at 298.15 K (Hartree): -403.245422
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -1966.014562414
Atomization energy at 298.15 K (kcal/mol): -1978.1173284971
Atomization enthalpy at 298.15 K (kcal/mol): -1989.37923252
Atomization free energy at 298.15 K (kcal/mol): -1830.805825693