Molecule SMILES: O=C1NC2CC3C2C13
Rotational constants A, B, C (GHz): 4.24033, 2.19189, 1.8817
Dipole moment mu (Debye): 3.9927
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 730.2724
Zero-point vibrational energy (Hartree): 0.122245
Internal energy at 0 K (Hartree): -362.671977
Internal energy at 298.15 K (Hartree): -362.666324
Enthalpy at 298.15 K (Hartree): -362.66538
Free energy at 298.15 K (Hartree): -362.701507
Heat capacity at 298.15 K (cal/mol K): 23.354
Atomization energy at 0 K (kcal/mol): -1531.745703946
Atomization energy at 298.15 K (kcal/mol): -1541.530451783
Atomization enthalpy at 298.15 K (kcal/mol): -1549.82800329
Atomization free energy at 298.15 K (kcal/mol): -1429.896600683