Molecule SMILES: N=CN1C2CC2OC1=O
Rotational constants A, B, C (GHz): 3.03162, 1.60128, 1.12958
Dipole moment mu (Debye): 6.2591
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1032.0588
Zero-point vibrational energy (Hartree): 0.113605
Internal energy at 0 K (Hartree): -453.964526
Internal energy at 298.15 K (Hartree): -453.957083
Enthalpy at 298.15 K (Hartree): -453.956138
Free energy at 298.15 K (Hartree): -453.996936
Heat capacity at 298.15 K (cal/mol K): 27.626
Atomization energy at 0 K (kcal/mol): -1526.194759332
Atomization energy at 298.15 K (kcal/mol): -1534.85563855
Atomization enthalpy at 298.15 K (kcal/mol): -1543.151935039
Atomization free energy at 298.15 K (kcal/mol): -1423.147113879