Molecule SMILES: ON=C1C2CN3C2CC13
Rotational constants A, B, C (GHz): 3.38873, 1.51788, 1.31217
Dipole moment mu (Debye): 1.0263
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 989.321
Zero-point vibrational energy (Hartree): 0.138081
Internal energy at 0 K (Hartree): -417.90343
Internal energy at 298.15 K (Hartree): -417.896612
Enthalpy at 298.15 K (Hartree): -417.895668
Free energy at 298.15 K (Hartree): -417.934522
Heat capacity at 298.15 K (cal/mol K): 27.847
Atomization energy at 0 K (kcal/mol): -1624.189702317
Atomization energy at 298.15 K (kcal/mol): -1635.020507657
Atomization enthalpy at 298.15 K (kcal/mol): -1644.503423665
Atomization free energy at 298.15 K (kcal/mol): -1507.2000619021