Molecule SMILES: O=C1NC23CCC2C1C3
Rotational constants A, B, C (GHz): 3.11751, 1.63829, 1.46115
Dipole moment mu (Debye): 4.0365
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 955.0837
Zero-point vibrational energy (Hartree): 0.149667
Internal energy at 0 K (Hartree): -401.888589
Internal energy at 298.15 K (Hartree): -401.881692
Enthalpy at 298.15 K (Hartree): -401.880748
Free energy at 298.15 K (Hartree): -401.919504
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1763.481012592
Atomization energy at 298.15 K (kcal/mol): -1775.151424974
Atomization enthalpy at 298.15 K (kcal/mol): -1785.227336987
Atomization free energy at 298.15 K (kcal/mol): -1640.002929117