Molecule SMILES: O=CC1CC2C3NC3C12
Rotational constants A, B, C (GHz): 2.85011, 1.72624, 1.39016
Dipole moment mu (Debye): 3.2407
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 963.9685
Zero-point vibrational energy (Hartree): 0.148261
Internal energy at 0 K (Hartree): -401.884201
Internal energy at 298.15 K (Hartree): -401.876867
Enthalpy at 298.15 K (Hartree): -401.875923
Free energy at 298.15 K (Hartree): -401.916069
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1760.7275031001
Atomization energy at 298.15 K (kcal/mol): -1772.1236940491
Atomization enthalpy at 298.15 K (kcal/mol): -1782.199606062
Atomization free energy at 298.15 K (kcal/mol): -1637.8474357021