Molecule SMILES: CC1(C=O)C2C3C1CN23
Rotational constants A, B, C (GHz): 2.72623, 1.76637, 1.36218
Dipole moment mu (Debye): 2.7414
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 978.6208
Zero-point vibrational energy (Hartree): 0.147018
Internal energy at 0 K (Hartree): -401.884044
Internal energy at 298.15 K (Hartree): -401.876247
Enthalpy at 298.15 K (Hartree): -401.875303
Free energy at 298.15 K (Hartree): -401.916215
Heat capacity at 298.15 K (cal/mol K): 30.207
Atomization energy at 0 K (kcal/mol): -1760.6289841871
Atomization energy at 298.15 K (kcal/mol): -1771.734638469
Atomization enthalpy at 298.15 K (kcal/mol): -1781.810550482
Atomization free energy at 298.15 K (kcal/mol): -1637.9390520161