Molecule SMILES: C1CN1CCNC=O
Rotational constants A, B, C (GHz): 6.39776, 0.84851, 0.80511
Dipole moment mu (Debye): 4.5138
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1410.8667
Zero-point vibrational energy (Hartree): 0.153821
Internal energy at 0 K (Hartree): -381.110092
Internal energy at 298.15 K (Hartree): -381.10139
Enthalpy at 298.15 K (Hartree): -381.100446
Free energy at 298.15 K (Hartree): -381.145362
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1657.377398309
Atomization energy at 298.15 K (kcal/mol): -1667.913901928
Atomization enthalpy at 298.15 K (kcal/mol): -1677.99044145
Atomization free energy at 298.15 K (kcal/mol): -1538.765647129