Molecule SMILES: N=C1OC2CC2C2NC12
Rotational constants A, B, C (GHz): 2.82429, 1.83027, 1.29595
Dipole moment mu (Debye): 3.3509
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 973.6616
Zero-point vibrational energy (Hartree): 0.138802
Internal energy at 0 K (Hartree): -417.976348
Internal energy at 298.15 K (Hartree): -417.969411
Enthalpy at 298.15 K (Hartree): -417.968467
Free energy at 298.15 K (Hartree): -418.00772
Heat capacity at 298.15 K (cal/mol K): 28.036
Atomization energy at 0 K (kcal/mol): -1669.946403579
Atomization energy at 298.15 K (kcal/mol): -1680.702535348
Atomization enthalpy at 298.15 K (kcal/mol): -1690.185451356
Atomization free energy at 298.15 K (kcal/mol): -1553.132465684