Molecule SMILES: CC1C2NC2C2C(O)C12
Rotational constants A, B, C (GHz): 2.13497, 1.93549, 1.58276
Dipole moment mu (Debye): 3.4722
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 978.6976
Zero-point vibrational energy (Hartree): 0.173394
Internal energy at 0 K (Hartree): -403.113911
Internal energy at 298.15 K (Hartree): -403.106367
Enthalpy at 298.15 K (Hartree): -403.105423
Free energy at 298.15 K (Hartree): -403.145464
Heat capacity at 298.15 K (cal/mol K): 31.168
Atomization energy at 0 K (kcal/mol): -1904.529975576
Atomization energy at 298.15 K (kcal/mol): -1917.571495123
Atomization enthalpy at 298.15 K (kcal/mol): -1928.833399146
Atomization free energy at 298.15 K (kcal/mol): -1768.081281071