Molecule SMILES: O=C1NC2CN3CC1C23
Rotational constants A, B, C (GHz): 3.18964, 1.79126, 1.42599
Dipole moment mu (Debye): 2.7727
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 916.0557
Zero-point vibrational energy (Hartree): 0.139795
Internal energy at 0 K (Hartree): -418.00254
Internal energy at 298.15 K (Hartree): -417.996062
Enthalpy at 298.15 K (Hartree): -417.995118
Free energy at 298.15 K (Hartree): -418.033379
Heat capacity at 298.15 K (cal/mol K): 26.502
Atomization energy at 0 K (kcal/mol): -1686.382119307
Atomization energy at 298.15 K (kcal/mol): -1697.426277707
Atomization enthalpy at 298.15 K (kcal/mol): -1706.909193715
Atomization free energy at 298.15 K (kcal/mol): -1569.233719115