Molecule SMILES: N=C1OC2C1NC21CC1
Rotational constants A, B, C (GHz): 4.1784, 1.24563, 1.15483
Dipole moment mu (Debye): 3.5614
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1091.9892
Zero-point vibrational energy (Hartree): 0.136838
Internal energy at 0 K (Hartree): -417.950355
Internal energy at 298.15 K (Hartree): -417.942956
Enthalpy at 298.15 K (Hartree): -417.942012
Free energy at 298.15 K (Hartree): -417.982363
Heat capacity at 298.15 K (cal/mol K): 29.175
Atomization energy at 0 K (kcal/mol): -1653.635562142
Atomization energy at 298.15 K (kcal/mol): -1664.101784753
Atomization enthalpy at 298.15 K (kcal/mol): -1673.584700761
Atomization free energy at 298.15 K (kcal/mol): -1537.220719971