Molecule SMILES: C1CC12C(=NO)CO2
Rotational constants A, B, C (GHz): 3.91594, 1.58345, 1.24991
Dipole moment mu (Debye): 0.9391
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 957.0614
Zero-point vibrational energy (Hartree): 0.117233
Internal energy at 0 K (Hartree): -399.712995
Internal energy at 298.15 K (Hartree): -399.705463
Enthalpy at 298.15 K (Hartree): -399.704519
Free energy at 298.15 K (Hartree): -399.744821
Heat capacity at 298.15 K (cal/mol K): 28.054
Atomization energy at 0 K (kcal/mol): -1420.809015345
Atomization energy at 298.15 K (kcal/mol): -1429.414046262
Atomization enthalpy at 298.15 K (kcal/mol): -1437.711597769
Atomization free energy at 298.15 K (kcal/mol): -1320.144649074