Molecule SMILES: C1OC2C3CC12C1NC31
Rotational constants A, B, C (GHz): 3.45894, 1.74595, 1.60303
Dipole moment mu (Debye): 3.0142
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 890.4962
Zero-point vibrational energy (Hartree): 0.150974
Internal energy at 0 K (Hartree): -401.8295
Internal energy at 298.15 K (Hartree): -401.82345
Enthalpy at 298.15 K (Hartree): -401.822506
Free energy at 298.15 K (Hartree): -401.859462
Heat capacity at 298.15 K (cal/mol K): 26.645
Atomization energy at 0 K (kcal/mol): -1726.4021332911
Atomization energy at 298.15 K (kcal/mol): -1738.6040457961
Atomization enthalpy at 298.15 K (kcal/mol): -1748.679957809
Atomization free energy at 298.15 K (kcal/mol): -1602.3260337391