Molecule SMILES: O=C1C2NC3CC1NC23
Rotational constants A, B, C (GHz): 2.63802, 2.05003, 1.73256
Dipole moment mu (Debye): 4.3232
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 855.0493
Zero-point vibrational energy (Hartree): 0.140502
Internal energy at 0 K (Hartree): -417.995516
Internal energy at 298.15 K (Hartree): -417.989368
Enthalpy at 298.15 K (Hartree): -417.988424
Free energy at 298.15 K (Hartree): -418.025819
Heat capacity at 298.15 K (cal/mol K): 26.057
Atomization energy at 0 K (kcal/mol): -1681.974496091
Atomization energy at 298.15 K (kcal/mol): -1693.225732461
Atomization enthalpy at 298.15 K (kcal/mol): -1702.708648469
Atomization free energy at 298.15 K (kcal/mol): -1564.489751075