Molecule SMILES: OC1CC1C(=O)NC=N
Rotational constants A, B, C (GHz): 4.0699, 0.92986, 0.8392
Dipole moment mu (Debye): 5.5414
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1375.4601
Zero-point vibrational energy (Hartree): 0.135822
Internal energy at 0 K (Hartree): -455.154727
Internal energy at 298.15 K (Hartree): -455.145897
Enthalpy at 298.15 K (Hartree): -455.144953
Free energy at 298.15 K (Hartree): -455.189029
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -1645.2049787271
Atomization energy at 298.15 K (kcal/mol): -1654.77260845
Atomization enthalpy at 298.15 K (kcal/mol): -1664.255524458
Atomization free energy at 298.15 K (kcal/mol): -1529.9736185301