Molecule SMILES: CCC1(C)CC(=N)O1
Rotational constants A, B, C (GHz): 3.67662, 1.44147, 1.30099
Dipole moment mu (Debye): 3.0177
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1038.6923
Zero-point vibrational energy (Hartree): 0.164381
Internal energy at 0 K (Hartree): -365.081396
Internal energy at 298.15 K (Hartree): -365.072838
Enthalpy at 298.15 K (Hartree): -365.071893
Free energy at 298.15 K (Hartree): -365.114311
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1787.9745713891
Atomization energy at 298.15 K (kcal/mol): -1799.4906165571
Atomization enthalpy at 298.15 K (kcal/mol): -1810.159524575
Atomization free energy at 298.15 K (kcal/mol): -1661.5076625471