Molecule SMILES: O=C1NCC=C2CNC12
Rotational constants A, B, C (GHz): 2.41019, 1.90436, 1.11867
Dipole moment mu (Debye): 4.1631
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1052.8784
Zero-point vibrational energy (Hartree): 0.138884
Internal energy at 0 K (Hartree): -418.010453
Internal energy at 298.15 K (Hartree): -418.003012
Enthalpy at 298.15 K (Hartree): -418.002068
Free energy at 298.15 K (Hartree): -418.04246
Heat capacity at 298.15 K (cal/mol K): 28.78
Atomization energy at 0 K (kcal/mol): -1691.347598024
Atomization energy at 298.15 K (kcal/mol): -1701.787465257
Atomization enthalpy at 298.15 K (kcal/mol): -1711.270381265
Atomization free energy at 298.15 K (kcal/mol): -1574.9321283441