Molecule SMILES: O=C1NC2CC3CN3C12
Rotational constants A, B, C (GHz): 3.0919, 1.71394, 1.35809
Dipole moment mu (Debye): 4.4159
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 950.4724
Zero-point vibrational energy (Hartree): 0.13867
Internal energy at 0 K (Hartree): -418.002724
Internal energy at 298.15 K (Hartree): -417.995766
Enthalpy at 298.15 K (Hartree): -417.994822
Free energy at 298.15 K (Hartree): -418.034129
Heat capacity at 298.15 K (cal/mol K): 27.715
Atomization energy at 0 K (kcal/mol): -1686.497580963
Atomization energy at 298.15 K (kcal/mol): -1697.240535043
Atomization enthalpy at 298.15 K (kcal/mol): -1706.723451051
Atomization free energy at 298.15 K (kcal/mol): -1569.7043508651