Molecule SMILES: O=C1CC2C1N2C1CC1
Rotational constants A, B, C (GHz): 3.40281, 1.16581, 1.06234
Dipole moment mu (Debye): 2.3995
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1188.4775
Zero-point vibrational energy (Hartree): 0.147205
Internal energy at 0 K (Hartree): -401.896862
Internal energy at 298.15 K (Hartree): -401.889013
Enthalpy at 298.15 K (Hartree): -401.888069
Free energy at 298.15 K (Hartree): -401.92989
Heat capacity at 298.15 K (cal/mol K): 30.295
Atomization energy at 0 K (kcal/mol): -1768.6723945491
Atomization energy at 298.15 K (kcal/mol): -1779.745418363
Atomization enthalpy at 298.15 K (kcal/mol): -1789.821330376
Atomization free energy at 298.15 K (kcal/mol): -1646.5202375911