Molecule SMILES: N=C1OC2CC3C2NC13
Rotational constants A, B, C (GHz): 2.93419, 1.93438, 1.64505
Dipole moment mu (Debye): 2.916
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 871.6001
Zero-point vibrational energy (Hartree): 0.140147
Internal energy at 0 K (Hartree): -417.976282
Internal energy at 298.15 K (Hartree): -417.970096
Enthalpy at 298.15 K (Hartree): -417.969152
Free energy at 298.15 K (Hartree): -418.006642
Heat capacity at 298.15 K (cal/mol K): 26.099
Atomization energy at 0 K (kcal/mol): -1669.9049879851
Atomization energy at 298.15 K (kcal/mol): -1681.132379013
Atomization enthalpy at 298.15 K (kcal/mol): -1690.615295021
Atomization free energy at 298.15 K (kcal/mol): -1552.456010982