Molecule SMILES: CC12CCC(OC1=N)O2
Rotational constants A, B, C (GHz): 2.38856, 1.99876, 1.51703
Dipole moment mu (Debye): 2.3747
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 944.9102
Zero-point vibrational energy (Hartree): 0.149554
Internal energy at 0 K (Hartree): -439.120606
Internal energy at 298.15 K (Hartree): -439.113183
Enthalpy at 298.15 K (Hartree): -439.112239
Free energy at 298.15 K (Hartree): -439.152158
Heat capacity at 298.15 K (cal/mol K): 29.635
Atomization energy at 0 K (kcal/mol): -1772.3979154821
Atomization energy at 298.15 K (kcal/mol): -1783.737630621
Atomization enthalpy at 298.15 K (kcal/mol): -1793.813542634
Atomization free energy at 298.15 K (kcal/mol): -1649.063531568