Molecule SMILES: CC1OC11CC2NC12
Rotational constants A, B, C (GHz): 4.52254, 1.5211, 1.49635
Dipole moment mu (Debye): 1.284
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 921.1906
Zero-point vibrational energy (Hartree): 0.141776
Internal energy at 0 K (Hartree): -363.794681
Internal energy at 298.15 K (Hartree): -363.787396
Enthalpy at 298.15 K (Hartree): -363.786452
Free energy at 298.15 K (Hartree): -363.826035
Heat capacity at 298.15 K (cal/mol K): 28.105
Atomization energy at 0 K (kcal/mol): -1608.4009483681
Atomization energy at 298.15 K (kcal/mol): -1618.938707005
Atomization enthalpy at 298.15 K (kcal/mol): -1628.422250522
Atomization free energy at 298.15 K (kcal/mol): -1494.325459749