Molecule SMILES: CC1OC2CC2C(=N)O1
Rotational constants A, B, C (GHz): 2.43653, 1.76046, 1.1197
Dipole moment mu (Debye): 2.2339
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1091.5567
Zero-point vibrational energy (Hartree): 0.148327
Internal energy at 0 K (Hartree): -439.090285
Internal energy at 298.15 K (Hartree): -439.082348
Enthalpy at 298.15 K (Hartree): -439.081404
Free energy at 298.15 K (Hartree): -439.122816
Heat capacity at 298.15 K (cal/mol K): 30.698
Atomization energy at 0 K (kcal/mol): -1753.3712150931
Atomization energy at 298.15 K (kcal/mol): -1764.3883906061
Atomization enthalpy at 298.15 K (kcal/mol): -1774.464302619
Atomization free energy at 298.15 K (kcal/mol): -1630.6511624901