Molecule SMILES: CC1C2CC1(O)C2=NO
Rotational constants A, B, C (GHz): 2.8227, 1.22695, 1.04665
Dipole moment mu (Debye): 0.741
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1204.2793
Zero-point vibrational energy (Hartree): 0.145692
Internal energy at 0 K (Hartree): -438.983265
Internal energy at 298.15 K (Hartree): -438.974178
Enthalpy at 298.15 K (Hartree): -438.973234
Free energy at 298.15 K (Hartree): -439.016816
Heat capacity at 298.15 K (cal/mol K): 34.192
Atomization energy at 0 K (kcal/mol): -1686.2152019131
Atomization energy at 298.15 K (kcal/mol): -1696.510742076
Atomization enthalpy at 298.15 K (kcal/mol): -1706.586654089
Atomization free energy at 298.15 K (kcal/mol): -1564.1352084901