Molecule SMILES: O=C1NC2C3C4CC13C24
Rotational constants A, B, C (GHz): 3.43772, 1.88267, 1.43797
Dipole moment mu (Debye): 3.6678
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 885.5495
Zero-point vibrational energy (Hartree): 0.126852
Internal energy at 0 K (Hartree): -400.68143
Internal energy at 298.15 K (Hartree): -400.675355
Enthalpy at 298.15 K (Hartree): -400.674411
Free energy at 298.15 K (Hartree): -400.711576
Heat capacity at 298.15 K (cal/mol K): 25.661
Atomization energy at 0 K (kcal/mol): -1633.829495575
Atomization energy at 298.15 K (kcal/mol): -1644.2386148671
Atomization enthalpy at 298.15 K (kcal/mol): -1653.12853487
Atomization free energy at 298.15 K (kcal/mol): -1523.239819451