Molecule SMILES: CC1(C)CN(C=N)C1=O
Rotational constants A, B, C (GHz): 3.04724, 1.15125, 1.02807
Dipole moment mu (Debye): 5.0463
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1255.1937
Zero-point vibrational energy (Hartree): 0.15805
Internal energy at 0 K (Hartree): -419.238234
Internal energy at 298.15 K (Hartree): -419.228627
Enthalpy at 298.15 K (Hartree): -419.227683
Free energy at 298.15 K (Hartree): -419.272772
Heat capacity at 298.15 K (cal/mol K): 34.508
Atomization energy at 0 K (kcal/mol): -1833.939605639
Atomization energy at 298.15 K (kcal/mol): -1844.7973938661
Atomization enthalpy at 298.15 K (kcal/mol): -1855.4663018841
Atomization free energy at 298.15 K (kcal/mol): -1705.741399466