Molecule SMILES: OCC1N=C2NC3C1C23
Rotational constants A, B, C (GHz): 3.99434, 1.28709, 1.16858
Dipole moment mu (Debye): 4.4423
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1066.4065
Zero-point vibrational energy (Hartree): 0.13621
Internal energy at 0 K (Hartree): -417.859335
Internal energy at 298.15 K (Hartree): -417.852094
Enthalpy at 298.15 K (Hartree): -417.851149
Free energy at 298.15 K (Hartree): -417.891042
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1596.519692962
Atomization energy at 298.15 K (kcal/mol): -1607.0850619951
Atomization enthalpy at 298.15 K (kcal/mol): -1616.5673504941
Atomization free energy at 298.15 K (kcal/mol): -1479.915970582