Molecule SMILES: CC1C2CCC(=NO)C12
Rotational constants A, B, C (GHz): 2.81603, 1.22828, 1.10757
Dipole moment mu (Debye): 1.0866
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1200.4947
Zero-point vibrational energy (Hartree): 0.171436
Internal energy at 0 K (Hartree): -403.115785
Internal energy at 298.15 K (Hartree): -403.107078
Enthalpy at 298.15 K (Hartree): -403.106134
Free energy at 298.15 K (Hartree): -403.149088
Heat capacity at 298.15 K (cal/mol K): 33.519
Atomization energy at 0 K (kcal/mol): -1905.7059274421
Atomization energy at 298.15 K (kcal/mol): -1918.0176540221
Atomization enthalpy at 298.15 K (kcal/mol): -1929.279558045
Atomization free energy at 298.15 K (kcal/mol): -1770.3553736871