Molecule SMILES: C1CC2(C1)C(=NO)CN2
Rotational constants A, B, C (GHz): 2.67295, 1.3171, 1.03571
Dipole moment mu (Debye): 1.1675
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1203.7102
Zero-point vibrational energy (Hartree): 0.15926
Internal energy at 0 K (Hartree): -419.128517
Internal energy at 298.15 K (Hartree): -419.11991
Enthalpy at 298.15 K (Hartree): -419.118966
Free energy at 298.15 K (Hartree): -419.161918
Heat capacity at 298.15 K (cal/mol K): 32.775
Atomization energy at 0 K (kcal/mol): -1765.091200686
Atomization energy at 298.15 K (kcal/mol): -1776.576497913
Atomization enthalpy at 298.15 K (kcal/mol): -1787.245405931
Atomization free energy at 298.15 K (kcal/mol): -1636.17951678