Molecule SMILES: OC1C2C3NC3CC12O
Rotational constants A, B, C (GHz): 2.51491, 1.76878, 1.39848
Dipole moment mu (Debye): 2.5443
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 972.6365
Zero-point vibrational energy (Hartree): 0.149048
Internal energy at 0 K (Hartree): -439.042375
Internal energy at 298.15 K (Hartree): -439.034935
Enthalpy at 298.15 K (Hartree): -439.03399
Free energy at 298.15 K (Hartree): -439.073767
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1723.307258903
Atomization energy at 298.15 K (kcal/mol): -1734.636306389
Atomization enthalpy at 298.15 K (kcal/mol): -1744.711590893
Atomization free energy at 298.15 K (kcal/mol): -1599.872473549