Molecule SMILES: CC1=C(C)CC(=N)OC1
Rotational constants A, B, C (GHz): 2.59998, 1.372, 0.95806
Dipole moment mu (Debye): 3.4991
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1263.8986
Zero-point vibrational energy (Hartree): 0.170557
Internal energy at 0 K (Hartree): -403.1808
Internal energy at 298.15 K (Hartree): -403.171443
Enthalpy at 298.15 K (Hartree): -403.170499
Free energy at 298.15 K (Hartree): -403.21517
Heat capacity at 298.15 K (cal/mol K): 34.412
Atomization energy at 0 K (kcal/mol): -1946.503425077
Atomization energy at 298.15 K (kcal/mol): -1958.4072708071
Atomization enthalpy at 298.15 K (kcal/mol): -1969.66917483
Atomization free energy at 298.15 K (kcal/mol): -1811.8224234251