Molecule SMILES: CC12CCC1(O)C(=N)O2
Rotational constants A, B, C (GHz): 2.21464, 1.66949, 1.4785
Dipole moment mu (Debye): 1.9465
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1016.1761
Zero-point vibrational energy (Hartree): 0.146332
Internal energy at 0 K (Hartree): -439.079603
Internal energy at 298.15 K (Hartree): -439.070872
Enthalpy at 298.15 K (Hartree): -439.069927
Free energy at 298.15 K (Hartree): -439.112654
Heat capacity at 298.15 K (cal/mol K): 33.069
Atomization energy at 0 K (kcal/mol): -1746.6681639551
Atomization energy at 298.15 K (kcal/mol): -1757.187097322
Atomization enthalpy at 298.15 K (kcal/mol): -1767.2623818261
Atomization free energy at 298.15 K (kcal/mol): -1624.2744160321