Molecule SMILES: ON=C1CN2C3CC2C13
Rotational constants A, B, C (GHz): 5.07122, 1.18035, 1.07852
Dipole moment mu (Debye): 0.9817
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1112.9272
Zero-point vibrational energy (Hartree): 0.137485
Internal energy at 0 K (Hartree): -417.902948
Internal energy at 298.15 K (Hartree): -417.895992
Enthalpy at 298.15 K (Hartree): -417.895047
Free energy at 298.15 K (Hartree): -417.934225
Heat capacity at 298.15 K (cal/mol K): 28.169
Atomization energy at 0 K (kcal/mol): -1623.887242979
Atomization energy at 298.15 K (kcal/mol): -1634.631452077
Atomization enthalpy at 298.15 K (kcal/mol): -1644.113740576
Atomization free energy at 298.15 K (kcal/mol): -1507.013691729