Molecule SMILES: CN1CC2(C1)C=CCO2
Rotational constants A, B, C (GHz): 4.65984, 1.05194, 0.99742
Dipole moment mu (Debye): 0.8812
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1271.5597
Zero-point vibrational energy (Hartree): 0.171012
Internal energy at 0 K (Hartree): -403.125126
Internal energy at 298.15 K (Hartree): -403.116806
Enthalpy at 298.15 K (Hartree): -403.115862
Free energy at 298.15 K (Hartree): -403.158106
Heat capacity at 298.15 K (cal/mol K): 31.887
Atomization energy at 0 K (kcal/mol): -1911.567489011
Atomization energy at 298.15 K (kcal/mol): -1924.122061574
Atomization enthalpy at 298.15 K (kcal/mol): -1935.383965597
Atomization free energy at 298.15 K (kcal/mol): -1776.014249849