Molecule SMILES: C1C2NC1C21COC=N1
Rotational constants A, B, C (GHz): 4.04329, 1.46116, 1.22862
Dipole moment mu (Debye): 2.1326
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1000.77
Zero-point vibrational energy (Hartree): 0.139081
Internal energy at 0 K (Hartree): -417.944658
Internal energy at 298.15 K (Hartree): -417.937987
Enthalpy at 298.15 K (Hartree): -417.937043
Free energy at 298.15 K (Hartree): -417.975837
Heat capacity at 298.15 K (cal/mol K): 26.616
Atomization energy at 0 K (kcal/mol): -1650.060643369
Atomization energy at 298.15 K (kcal/mol): -1660.9836925321
Atomization enthalpy at 298.15 K (kcal/mol): -1670.46660854
Atomization free energy at 298.15 K (kcal/mol): -1533.125596237