Molecule SMILES: C1CN1C(=N)NC=O
Rotational constants A, B, C (GHz): 3.10258, 2.00349, 1.27493
Dipole moment mu (Debye): 1.5563
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 915.9561
Zero-point vibrational energy (Hartree): 0.119694
Internal energy at 0 K (Hartree): -395.980822
Internal energy at 298.15 K (Hartree): -395.973148
Enthalpy at 298.15 K (Hartree): -395.972204
Free energy at 298.15 K (Hartree): -396.013239
Heat capacity at 298.15 K (cal/mol K): 27.409
Atomization energy at 0 K (kcal/mol): -1427.997758449
Atomization energy at 298.15 K (kcal/mol): -1436.513055579
Atomization enthalpy at 298.15 K (kcal/mol): -1444.810607086
Atomization free energy at 298.15 K (kcal/mol): -1327.344059831