Molecule SMILES: O=CNC1=CCC2NC12
Rotational constants A, B, C (GHz): 3.52402, 1.24997, 0.9905
Dipole moment mu (Debye): 2.5838
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1174.0261
Zero-point vibrational energy (Hartree): 0.138149
Internal energy at 0 K (Hartree): -418.014882
Internal energy at 298.15 K (Hartree): -418.007209
Enthalpy at 298.15 K (Hartree): -418.006265
Free energy at 298.15 K (Hartree): -418.047574
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1694.126835385
Atomization energy at 298.15 K (kcal/mol): -1704.42112053
Atomization enthalpy at 298.15 K (kcal/mol): -1713.904036538
Atomization free energy at 298.15 K (kcal/mol): -1578.14120937