Molecule SMILES: CN=c1n(c(co1)O)C
Rotational constants A, B, C (GHz): 3.33808, 1.28985, 0.9413
Dipole moment mu (Debye): 3.7777
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1217.3902
Zero-point vibrational energy (Hartree): 0.134179
Internal energy at 0 K (Hartree): -455.154067
Internal energy at 298.15 K (Hartree): -455.144182
Enthalpy at 298.15 K (Hartree): -455.143238
Free energy at 298.15 K (Hartree): -455.190394
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1644.790822787
Atomization energy at 298.15 K (kcal/mol): -1653.696430515
Atomization enthalpy at 298.15 K (kcal/mol): -1663.179346523
Atomization free energy at 298.15 K (kcal/mol): -1530.830168315