Molecule SMILES: C1OC2C3C4CC(C12)N34
Rotational constants A, B, C (GHz): 3.30448, 1.8556, 1.68985
Dipole moment mu (Debye): 1.1632
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 866.6524
Zero-point vibrational energy (Hartree): 0.151586
Internal energy at 0 K (Hartree): -401.886645
Internal energy at 298.15 K (Hartree): -401.880561
Enthalpy at 298.15 K (Hartree): -401.879617
Free energy at 298.15 K (Hartree): -401.916841
Heat capacity at 298.15 K (cal/mol K): 25.796
Atomization energy at 0 K (kcal/mol): -1762.2611350961
Atomization energy at 298.15 K (kcal/mol): -1774.441712295
Atomization enthalpy at 298.15 K (kcal/mol): -1784.517624308
Atomization free energy at 298.15 K (kcal/mol): -1638.3318726501