Molecule SMILES: C1C2NC2C11COC=N1
Rotational constants A, B, C (GHz): 4.06666, 1.34433, 1.23061
Dipole moment mu (Debye): 1.1344
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1026.6269
Zero-point vibrational energy (Hartree): 0.138322
Internal energy at 0 K (Hartree): -417.970811
Internal energy at 298.15 K (Hartree): -417.963768
Enthalpy at 298.15 K (Hartree): -417.962824
Free energy at 298.15 K (Hartree): -418.002602
Heat capacity at 298.15 K (cal/mol K): 27.516
Atomization energy at 0 K (kcal/mol): -1666.4718862461
Atomization energy at 298.15 K (kcal/mol): -1677.1615020611
Atomization enthalpy at 298.15 K (kcal/mol): -1686.644418069
Atomization free energy at 298.15 K (kcal/mol): -1549.9208746221