Molecule SMILES: CC1C(CC11CC1)=NO
Rotational constants A, B, C (GHz): 2.99745, 1.1219, 0.90584
Dipole moment mu (Debye): 0.7614
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1328.9171
Zero-point vibrational energy (Hartree): 0.169074
Internal energy at 0 K (Hartree): -403.085966
Internal energy at 298.15 K (Hartree): -403.076666
Enthalpy at 298.15 K (Hartree): -403.075722
Free energy at 298.15 K (Hartree): -403.120269
Heat capacity at 298.15 K (cal/mol K): 35.217
Atomization energy at 0 K (kcal/mol): -1886.9942365711
Atomization energy at 298.15 K (kcal/mol): -1898.9338503141
Atomization enthalpy at 298.15 K (kcal/mol): -1910.195754337
Atomization free energy at 298.15 K (kcal/mol): -1752.2711918161