Molecule SMILES: O=CNC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.52128, 1.57437, 1.43931
Dipole moment mu (Debye): 3.4471
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 908.9802
Zero-point vibrational energy (Hartree): 0.143538
Internal energy at 0 K (Hartree): -363.839932
Internal energy at 298.15 K (Hartree): -363.832788
Enthalpy at 298.15 K (Hartree): -363.831844
Free energy at 298.15 K (Hartree): -363.871797
Heat capacity at 298.15 K (cal/mol K): 27.122
Atomization energy at 0 K (kcal/mol): -1636.796358127
Atomization energy at 298.15 K (kcal/mol): -1647.422595533
Atomization enthalpy at 298.15 K (kcal/mol): -1656.90613905
Atomization free energy at 298.15 K (kcal/mol): -1523.041526607