Molecule SMILES: NC(=O)N1C2CC2C1=N
Rotational constants A, B, C (GHz): 2.64578, 1.65905, 1.11353
Dipole moment mu (Debye): 1.4146
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1058.262
Zero-point vibrational energy (Hartree): 0.125382
Internal energy at 0 K (Hartree): -434.072721
Internal energy at 298.15 K (Hartree): -434.064766
Enthalpy at 298.15 K (Hartree): -434.063822
Free energy at 298.15 K (Hartree): -434.105537
Heat capacity at 298.15 K (cal/mol K): 30.241
Atomization energy at 0 K (kcal/mol): -1581.817157092
Atomization energy at 298.15 K (kcal/mol): -1591.045304446
Atomization enthalpy at 298.15 K (kcal/mol): -1599.935224449
Atomization free energy at 298.15 K (kcal/mol): -1472.28671616