Molecule SMILES: CC12CCC(C1)C(=N)O2
Rotational constants A, B, C (GHz): 2.64386, 1.7036, 1.37566
Dipole moment mu (Debye): 3.3083
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1026.3182
Zero-point vibrational energy (Hartree): 0.17351
Internal energy at 0 K (Hartree): -403.193902
Internal energy at 298.15 K (Hartree): -403.186284
Enthalpy at 298.15 K (Hartree): -403.18534
Free energy at 298.15 K (Hartree): -403.225518
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1954.7250479951
Atomization energy at 298.15 K (kcal/mol): -1967.7201318761
Atomization enthalpy at 298.15 K (kcal/mol): -1978.982035899
Atomization free energy at 298.15 K (kcal/mol): -1818.3158865571