Molecule SMILES: O=C1C2NC2CC11CC1
Rotational constants A, B, C (GHz): 2.75517, 1.69322, 1.27285
Dipole moment mu (Debye): 3.3316
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1018.9692
Zero-point vibrational energy (Hartree): 0.149269
Internal energy at 0 K (Hartree): -401.942015
Internal energy at 298.15 K (Hartree): -401.93453
Enthalpy at 298.15 K (Hartree): -401.933585
Free energy at 298.15 K (Hartree): -401.974025
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1797.0063084261
Atomization energy at 298.15 K (kcal/mol): -1808.307745516
Atomization enthalpy at 298.15 K (kcal/mol): -1818.38303002
Atomization free energy at 298.15 K (kcal/mol): -1674.215347306