Molecule SMILES: O=CC1NC11CC2NC12
Rotational constants A, B, C (GHz): 3.48141, 1.09139, 1.02152
Dipole moment mu (Debye): 4.9287
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1201.1618
Zero-point vibrational energy (Hartree): 0.135788
Internal energy at 0 K (Hartree): -417.933188
Internal energy at 298.15 K (Hartree): -417.925367
Enthalpy at 298.15 K (Hartree): -417.924423
Free energy at 298.15 K (Hartree): -417.965907
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1642.863115139
Atomization energy at 298.15 K (kcal/mol): -1653.0645289521
Atomization enthalpy at 298.15 K (kcal/mol): -1662.54744496
Atomization free energy at 298.15 K (kcal/mol): -1526.8944318671