Molecule SMILES: CC1CN1C(=N)NC=O
Rotational constants A, B, C (GHz): 3.79703, 0.98656, 0.84814
Dipole moment mu (Debye): 4.6529
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1363.7712
Zero-point vibrational energy (Hartree): 0.147556
Internal energy at 0 K (Hartree): -435.274716
Internal energy at 298.15 K (Hartree): -435.265571
Enthalpy at 298.15 K (Hartree): -435.264627
Free energy at 298.15 K (Hartree): -435.309134
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1708.228217633
Atomization energy at 298.15 K (kcal/mol): -1718.486734765
Atomization enthalpy at 298.15 K (kcal/mol): -1728.562646778
Atomization free energy at 298.15 K (kcal/mol): -1586.332084347