Molecule SMILES: C1C2C1C1N=COCC21
Rotational constants A, B, C (GHz): 2.9038, 1.81359, 1.53852
Dipole moment mu (Debye): 2.1541
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 920.7734
Zero-point vibrational energy (Hartree): 0.151029
Internal energy at 0 K (Hartree): -401.925265
Internal energy at 298.15 K (Hartree): -401.918446
Enthalpy at 298.15 K (Hartree): -401.917502
Free energy at 298.15 K (Hartree): -401.95646
Heat capacity at 298.15 K (cal/mol K): 27.451
Atomization energy at 0 K (kcal/mol): -1786.4955326761
Atomization energy at 298.15 K (kcal/mol): -1798.2148907601
Atomization enthalpy at 298.15 K (kcal/mol): -1808.290802773
Atomization free energy at 298.15 K (kcal/mol): -1663.193151721