Molecule SMILES: CN1CC(=NO)CC1=O
Rotational constants A, B, C (GHz): 3.55481, 1.08578, 0.84486
Dipole moment mu (Debye): 3.0555
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1311.0465
Zero-point vibrational energy (Hartree): 0.135446
Internal energy at 0 K (Hartree): -455.151627
Internal energy at 298.15 K (Hartree): -455.142711
Enthalpy at 298.15 K (Hartree): -455.141767
Free energy at 298.15 K (Hartree): -455.18575
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1643.2597008271
Atomization energy at 298.15 K (kcal/mol): -1652.7733647761
Atomization enthalpy at 298.15 K (kcal/mol): -1662.256280784
Atomization free energy at 298.15 K (kcal/mol): -1527.916016519