Molecule SMILES: CCC12CC3NC3C1O2
Rotational constants A, B, C (GHz): 3.8655, 1.22478, 1.10555
Dipole moment mu (Debye): 3.0516
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1174.92
Zero-point vibrational energy (Hartree): 0.171641
Internal energy at 0 K (Hartree): -403.114009
Internal energy at 298.15 K (Hartree): -403.105921
Enthalpy at 298.15 K (Hartree): -403.104976
Free energy at 298.15 K (Hartree): -403.146652
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1904.591471458
Atomization energy at 298.15 K (kcal/mol): -1917.2916261091
Atomization enthalpy at 298.15 K (kcal/mol): -1928.552902623
Atomization free energy at 298.15 K (kcal/mol): -1768.8267617631