Molecule SMILES: O=C1CC2C3CC3N2C1
Rotational constants A, B, C (GHz): 3.49875, 1.42204, 1.32074
Dipole moment mu (Debye): 2.5836
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1009.9222
Zero-point vibrational energy (Hartree): 0.14907
Internal energy at 0 K (Hartree): -401.926336
Internal energy at 298.15 K (Hartree): -401.919248
Enthalpy at 298.15 K (Hartree): -401.918304
Free energy at 298.15 K (Hartree): -401.958471
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1787.1675948151
Atomization energy at 298.15 K (kcal/mol): -1798.7181529781
Atomization enthalpy at 298.15 K (kcal/mol): -1808.794064991
Atomization free energy at 298.15 K (kcal/mol): -1664.45507232