Molecule SMILES: C1CC1(C(=O)C(=N)N)O
Rotational constants A, B, C (GHz): 2.93457, 1.30059, 0.99031
Dipole moment mu (Debye): 1.7949
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1187.0833
Zero-point vibrational energy (Hartree): 0.135347
Internal energy at 0 K (Hartree): -455.148893
Internal energy at 298.15 K (Hartree): -455.139923
Enthalpy at 298.15 K (Hartree): -455.138978
Free energy at 298.15 K (Hartree): -455.182817
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -1641.544091221
Atomization energy at 298.15 K (kcal/mol): -1651.023869684
Atomization enthalpy at 298.15 K (kcal/mol): -1660.506158183
Atomization free energy at 298.15 K (kcal/mol): -1526.075532622