Molecule SMILES: O=CNC1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.82206, 1.11378, 1.04588
Dipole moment mu (Debye): 3.7176
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1188.4632
Zero-point vibrational energy (Hartree): 0.148321
Internal energy at 0 K (Hartree): -401.887494
Internal energy at 298.15 K (Hartree): -401.879671
Enthalpy at 298.15 K (Hartree): -401.878727
Free energy at 298.15 K (Hartree): -401.920559
Heat capacity at 298.15 K (cal/mol K): 30.28
Atomization energy at 0 K (kcal/mol): -1762.793890237
Atomization energy at 298.15 K (kcal/mol): -1773.883229285
Atomization enthalpy at 298.15 K (kcal/mol): -1783.959141298
Atomization free energy at 298.15 K (kcal/mol): -1640.6649511121