Molecule SMILES: O=C1NC2(CC2)C11CN1
Rotational constants A, B, C (GHz): 2.49488, 1.65346, 1.17493
Dipole moment mu (Debye): 2.6373
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1063.1007
Zero-point vibrational energy (Hartree): 0.135966
Internal energy at 0 K (Hartree): -417.978738
Internal energy at 298.15 K (Hartree): -417.970549
Enthalpy at 298.15 K (Hartree): -417.969605
Free energy at 298.15 K (Hartree): -418.011593
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1671.4461500891
Atomization energy at 298.15 K (kcal/mol): -1681.41664059
Atomization enthalpy at 298.15 K (kcal/mol): -1690.899556598
Atomization free energy at 298.15 K (kcal/mol): -1555.562808041