Molecule SMILES: O=C1NC=CC2CCN12
Rotational constants A, B, C (GHz): 2.45985, 2.04199, 1.19436
Dipole moment mu (Debye): 3.4381
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1005.4215
Zero-point vibrational energy (Hartree): 0.139547
Internal energy at 0 K (Hartree): -418.043758
Internal energy at 298.15 K (Hartree): -418.036532
Enthalpy at 298.15 K (Hartree): -418.035588
Free energy at 298.15 K (Hartree): -418.075536
Heat capacity at 298.15 K (cal/mol K): 28.179
Atomization energy at 0 K (kcal/mol): -1712.2467852691
Atomization energy at 298.15 K (kcal/mol): -1722.8215669371
Atomization enthalpy at 298.15 K (kcal/mol): -1732.304482945
Atomization free energy at 298.15 K (kcal/mol): -1595.687616028