Molecule SMILES: CC1CN1C(=N)C(N)=O
Rotational constants A, B, C (GHz): 3.11654, 1.19255, 0.93989
Dipole moment mu (Debye): 4.206
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1253.8383
Zero-point vibrational energy (Hartree): 0.147559
Internal energy at 0 K (Hartree): -435.277983
Internal energy at 298.15 K (Hartree): -435.268724
Enthalpy at 298.15 K (Hartree): -435.26778
Free energy at 298.15 K (Hartree): -435.312252
Heat capacity at 298.15 K (cal/mol K): 34.147
Atomization energy at 0 K (kcal/mol): -1710.278289536
Atomization energy at 298.15 K (kcal/mol): -1720.4652706421
Atomization enthalpy at 298.15 K (kcal/mol): -1730.541182655
Atomization free energy at 298.15 K (kcal/mol): -1588.288657409