Molecule SMILES: O=C1NCC11C2CC1C2
Rotational constants A, B, C (GHz): 3.10654, 1.61572, 1.22375
Dipole moment mu (Debye): 3.4314
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1025.2412
Zero-point vibrational energy (Hartree): 0.149528
Internal energy at 0 K (Hartree): -401.91679
Internal energy at 298.15 K (Hartree): -401.909391
Enthalpy at 298.15 K (Hartree): -401.908447
Free energy at 298.15 K (Hartree): -401.948722
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1781.177393901
Atomization energy at 298.15 K (kcal/mol): -1792.532796765
Atomization enthalpy at 298.15 K (kcal/mol): -1802.608708778
Atomization free energy at 298.15 K (kcal/mol): -1658.337487079