Molecule SMILES: ON=C1CN2C3CC3C12
Rotational constants A, B, C (GHz): 3.88497, 1.21962, 1.15659
Dipole moment mu (Debye): 1.1245
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1095.1667
Zero-point vibrational energy (Hartree): 0.136349
Internal energy at 0 K (Hartree): -417.883199
Internal energy at 298.15 K (Hartree): -417.875834
Enthalpy at 298.15 K (Hartree): -417.874889
Free energy at 298.15 K (Hartree): -417.91506
Heat capacity at 298.15 K (cal/mol K): 29.268
Atomization energy at 0 K (kcal/mol): -1611.494567738
Atomization energy at 298.15 K (kcal/mol): -1621.982125655
Atomization enthalpy at 298.15 K (kcal/mol): -1631.464414154
Atomization free energy at 298.15 K (kcal/mol): -1494.987481744