Molecule SMILES: CC12NC1C1COCC21
Rotational constants A, B, C (GHz): 3.38094, 1.4309, 1.23541
Dipole moment mu (Debye): 3.2777
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1077.4133
Zero-point vibrational energy (Hartree): 0.173189
Internal energy at 0 K (Hartree): -403.105532
Internal energy at 298.15 K (Hartree): -403.097856
Enthalpy at 298.15 K (Hartree): -403.096912
Free energy at 298.15 K (Hartree): -403.137423
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1899.272077665
Atomization energy at 298.15 K (kcal/mol): -1912.230766024
Atomization enthalpy at 298.15 K (kcal/mol): -1923.492670047
Atomization free energy at 298.15 K (kcal/mol): -1763.0354812021