Molecule SMILES: OC1CC2CC12NC=O
Rotational constants A, B, C (GHz): 2.7168, 1.50188, 1.15615
Dipole moment mu (Debye): 4.5589
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1083.6809
Zero-point vibrational energy (Hartree): 0.147983
Internal energy at 0 K (Hartree): -439.079486
Internal energy at 298.15 K (Hartree): -439.071157
Enthalpy at 298.15 K (Hartree): -439.070213
Free energy at 298.15 K (Hartree): -439.112557
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1746.594745402
Atomization energy at 298.15 K (kcal/mol): -1757.3659373871
Atomization enthalpy at 298.15 K (kcal/mol): -1767.4418494
Atomization free energy at 298.15 K (kcal/mol): -1624.213547659