Molecule SMILES: N=C1NC23CC(C2)OC13
Rotational constants A, B, C (GHz): 3.58413, 1.57813, 1.37427
Dipole moment mu (Debye): 3.9557
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 954.848
Zero-point vibrational energy (Hartree): 0.138423
Internal energy at 0 K (Hartree): -417.926655
Internal energy at 298.15 K (Hartree): -417.920131
Enthalpy at 298.15 K (Hartree): -417.919187
Free energy at 298.15 K (Hartree): -417.957312
Heat capacity at 298.15 K (cal/mol K): 27.502
Atomization energy at 0 K (kcal/mol): -1638.763598842
Atomization energy at 298.15 K (kcal/mol): -1649.7788918281
Atomization enthalpy at 298.15 K (kcal/mol): -1659.261807836
Atomization free energy at 298.15 K (kcal/mol): -1521.500992012