Molecule SMILES: CC1OC11CC2NC2C1
Rotational constants A, B, C (GHz): 3.21776, 1.28436, 1.16752
Dipole moment mu (Debye): 2.1593
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1145.6052
Zero-point vibrational energy (Hartree): 0.171879
Internal energy at 0 K (Hartree): -403.123864
Internal energy at 298.15 K (Hartree): -403.115779
Enthalpy at 298.15 K (Hartree): -403.114835
Free energy at 298.15 K (Hartree): -403.156476
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -1910.7755726531
Atomization energy at 298.15 K (kcal/mol): -1923.477609831
Atomization enthalpy at 298.15 K (kcal/mol): -1934.739513854
Atomization free energy at 298.15 K (kcal/mol): -1774.991410179