Molecule SMILES: O=C1NC23CC4C2C1C34
Rotational constants A, B, C (GHz): 4.56869, 1.57866, 1.3786
Dipole moment mu (Debye): 3.6306
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 913.0401
Zero-point vibrational energy (Hartree): 0.126755
Internal energy at 0 K (Hartree): -400.678581
Internal energy at 298.15 K (Hartree): -400.672577
Enthalpy at 298.15 K (Hartree): -400.671632
Free energy at 298.15 K (Hartree): -400.708657
Heat capacity at 298.15 K (cal/mol K): 25.577
Atomization energy at 0 K (kcal/mol): -1632.041722434
Atomization energy at 298.15 K (kcal/mol): -1642.495394865
Atomization enthalpy at 298.15 K (kcal/mol): -1651.384687359
Atomization free energy at 298.15 K (kcal/mol): -1521.4081206801