Molecule SMILES: O=C1NCC1C1CC1
Rotational constants A, B, C (GHz): 3.90092, 1.50506, 1.15579
Dipole moment mu (Debye): 3.4814
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1027.5605
Zero-point vibrational energy (Hartree): 0.14292
Internal energy at 0 K (Hartree): -363.869726
Internal energy at 298.15 K (Hartree): -363.861991
Enthalpy at 298.15 K (Hartree): -363.861047
Free energy at 298.15 K (Hartree): -363.90251
Heat capacity at 298.15 K (cal/mol K): 28.239
Atomization energy at 0 K (kcal/mol): -1655.492361273
Atomization energy at 298.15 K (kcal/mol): -1665.74774086
Atomization enthalpy at 298.15 K (kcal/mol): -1675.231284377
Atomization free energy at 298.15 K (kcal/mol): -1542.314210524