Molecule SMILES: O=C1NC23CC2(CC3)N1
Rotational constants A, B, C (GHz): 3.72345, 1.45726, 1.37102
Dipole moment mu (Debye): 3.5023
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 975.9401
Zero-point vibrational energy (Hartree): 0.138822
Internal energy at 0 K (Hartree): -418.010624
Internal energy at 298.15 K (Hartree): -418.003641
Enthalpy at 298.15 K (Hartree): -418.002696
Free energy at 298.15 K (Hartree): -418.04163
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1691.454902063
Atomization energy at 298.15 K (kcal/mol): -1702.182168418
Atomization enthalpy at 298.15 K (kcal/mol): -1711.664456917
Atomization free energy at 298.15 K (kcal/mol): -1574.411295874