Molecule SMILES: O=C1NC2C3CC12C=C3
Rotational constants A, B, C (GHz): 3.69398, 1.51097, 1.48305
Dipole moment mu (Debye): 3.3009
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 925.346
Zero-point vibrational energy (Hartree): 0.125765
Internal energy at 0 K (Hartree): -400.652733
Internal energy at 298.15 K (Hartree): -400.646242
Enthalpy at 298.15 K (Hartree): -400.645298
Free energy at 298.15 K (Hartree): -400.683315
Heat capacity at 298.15 K (cal/mol K): 27.132
Atomization energy at 0 K (kcal/mol): -1615.821869802
Atomization energy at 298.15 K (kcal/mol): -1625.96994535
Atomization enthalpy at 298.15 K (kcal/mol): -1634.859865353
Atomization free energy at 298.15 K (kcal/mol): -1505.505787602