Molecule SMILES: CC1C2N3CC2(O)C13
Rotational constants A, B, C (GHz): 4.09305, 1.90473, 1.56007
Dipole moment mu (Debye): 1.6499
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 856.586
Zero-point vibrational energy (Hartree): 0.142011
Internal energy at 0 K (Hartree): -363.766823
Internal energy at 298.15 K (Hartree): -363.759771
Enthalpy at 298.15 K (Hartree): -363.758827
Free energy at 298.15 K (Hartree): -363.797579
Heat capacity at 298.15 K (cal/mol K): 27.898
Atomization energy at 0 K (kcal/mol): -1590.919802646
Atomization energy at 298.15 K (kcal/mol): -1601.60377088
Atomization enthalpy at 298.15 K (kcal/mol): -1611.087314397
Atomization free energy at 298.15 K (kcal/mol): -1476.469063645