Molecule SMILES: CN1CC1(CO)C(N)=O
Rotational constants A, B, C (GHz): 2.04253, 1.59714, 1.10435
Dipole moment mu (Debye): 3.3907
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1158.8961
Zero-point vibrational energy (Hartree): 0.158606
Internal energy at 0 K (Hartree): -456.346276
Internal energy at 298.15 K (Hartree): -456.336691
Enthalpy at 298.15 K (Hartree): -456.335746
Free energy at 298.15 K (Hartree): -456.38066
Heat capacity at 298.15 K (cal/mol K): 35.625
Atomization energy at 0 K (kcal/mol): -1765.0610802541
Atomization energy at 298.15 K (kcal/mol): -1775.93204617
Atomization enthalpy at 298.15 K (kcal/mol): -1786.600326679
Atomization free energy at 298.15 K (kcal/mol): -1636.510214023