Molecule SMILES: O=C1CCC2C3CN1C23
Rotational constants A, B, C (GHz): 2.78154, 1.9932, 1.42595
Dipole moment mu (Debye): 3.9872
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 928.4579
Zero-point vibrational energy (Hartree): 0.150911
Internal energy at 0 K (Hartree): -401.938307
Internal energy at 298.15 K (Hartree): -401.931605
Enthalpy at 298.15 K (Hartree): -401.930661
Free energy at 298.15 K (Hartree): -401.969224
Heat capacity at 298.15 K (cal/mol K): 27.556
Atomization energy at 0 K (kcal/mol): -1794.6795050541
Atomization energy at 298.15 K (kcal/mol): -1806.472281691
Atomization enthalpy at 298.15 K (kcal/mol): -1816.548193704
Atomization free energy at 298.15 K (kcal/mol): -1671.202676597