Molecule SMILES: CN1C2CC1C2NC=O
Rotational constants A, B, C (GHz): 3.06487, 1.17287, 0.96186
Dipole moment mu (Debye): 2.9589
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1252.2006
Zero-point vibrational energy (Hartree): 0.159344
Internal energy at 0 K (Hartree): -419.141007
Internal energy at 298.15 K (Hartree): -419.132409
Enthalpy at 298.15 K (Hartree): -419.131465
Free energy at 298.15 K (Hartree): -419.175171
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -1772.928788096
Atomization energy at 298.15 K (kcal/mol): -1784.419732904
Atomization enthalpy at 298.15 K (kcal/mol): -1795.088640922
Atomization free energy at 298.15 K (kcal/mol): -1644.495893557