Molecule SMILES: CC1=NC2C3CC2(C3)O1
Rotational constants A, B, C (GHz): 4.31553, 1.39593, 1.29608
Dipole moment mu (Debye): 1.1289
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1028.9237
Zero-point vibrational energy (Hartree): 0.149089
Internal energy at 0 K (Hartree): -401.884932
Internal energy at 298.15 K (Hartree): -401.877937
Enthalpy at 298.15 K (Hartree): -401.876993
Free energy at 298.15 K (Hartree): -401.916066
Heat capacity at 298.15 K (cal/mol K): 28.539
Atomization energy at 0 K (kcal/mol): -1761.186212179
Atomization energy at 298.15 K (kcal/mol): -1772.795128679
Atomization enthalpy at 298.15 K (kcal/mol): -1782.871040692
Atomization free energy at 298.15 K (kcal/mol): -1637.845553175