Molecule SMILES: CCC1(C)CNC1=O
Rotational constants A, B, C (GHz): 2.68877, 1.83519, 1.53145
Dipole moment mu (Debye): 3.3985
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 951.6201
Zero-point vibrational energy (Hartree): 0.164866
Internal energy at 0 K (Hartree): -365.096445
Internal energy at 298.15 K (Hartree): -365.087597
Enthalpy at 298.15 K (Hartree): -365.086653
Free energy at 298.15 K (Hartree): -365.12955
Heat capacity at 298.15 K (cal/mol K): 32.378
Atomization energy at 0 K (kcal/mol): -1797.4179543301
Atomization energy at 298.15 K (kcal/mol): -1808.7520218881
Atomization enthalpy at 298.15 K (kcal/mol): -1819.421557415
Atomization free energy at 298.15 K (kcal/mol): -1671.0702721981