Molecule SMILES: ON=C1CN2CC2C1O
Rotational constants A, B, C (GHz): 2.60984, 1.5145, 1.09337
Dipole moment mu (Debye): 1.5763
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1094.7067
Zero-point vibrational energy (Hartree): 0.136063
Internal energy at 0 K (Hartree): -455.073885
Internal energy at 298.15 K (Hartree): -455.065695
Enthalpy at 298.15 K (Hartree): -455.064751
Free energy at 298.15 K (Hartree): -455.106749
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -1594.475896149
Atomization energy at 298.15 K (kcal/mol): -1604.445131632
Atomization enthalpy at 298.15 K (kcal/mol): -1613.92804764
Atomization free energy at 298.15 K (kcal/mol): -1478.34217801