Molecule SMILES: C1CC1(C(=O)NC=N)O
Rotational constants A, B, C (GHz): 3.68249, 1.04345, 0.87356
Dipole moment mu (Debye): 4.4845
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1315.299
Zero-point vibrational energy (Hartree): 0.135303
Internal energy at 0 K (Hartree): -455.155973
Internal energy at 298.15 K (Hartree): -455.146928
Enthalpy at 298.15 K (Hartree): -455.145984
Free energy at 298.15 K (Hartree): -455.190238
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -1645.9868549411
Atomization energy at 298.15 K (kcal/mol): -1655.419570229
Atomization enthalpy at 298.15 K (kcal/mol): -1664.902486237
Atomization free energy at 298.15 K (kcal/mol): -1530.7322769111