Molecule SMILES: O=C1CC2N1CC21CN1
Rotational constants A, B, C (GHz): 3.71065, 1.28243, 1.19176
Dipole moment mu (Debye): 3.5986
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1066.1207
Zero-point vibrational energy (Hartree): 0.13709
Internal energy at 0 K (Hartree): -417.963409
Internal energy at 298.15 K (Hartree): -417.95604
Enthalpy at 298.15 K (Hartree): -417.955096
Free energy at 298.15 K (Hartree): -417.995429
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1661.8270646281
Atomization energy at 298.15 K (kcal/mol): -1672.312112509
Atomization enthalpy at 298.15 K (kcal/mol): -1681.795028517
Atomization free energy at 298.15 K (kcal/mol): -1545.419752565